(1S,2R,9S,10S,11S)-9-(4-chlorophenyl)-5-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one

C26H23ClN4OS3 — CID 124764935

IUPAC(1S,2R,9S,10S,11S)-9-(4-chlorophenyl)-5-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
SMILESO=c1sc2c(n1Cc1n[nH]c(=S)n1-c1ccccc1)S[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@H]2c1ccc(Cl)cc1
InChIInChI=1S/C26H23ClN4OS3/c27-17-10-8-14(9-11-17)20-21-15-6-7-16(12-15)22(21)34-24-23(20)35-26(32)30(24)13-19-28-29-25(33)31(19)18-4-2-1-3-5-18/h1-5,8-11,15-16,20-22H,6-7,12-13H2,(H,29,33)/t15-,16-,20+,21-,22+/m0/s1
InChIKeyOEABDGYVVMIOAD-YQTLKADXSA-N
MW539.15 g/mol
LogP6.51
Rot. Bonds4

About (1S,2R,9S,10S,11S)-9-(4-chlorophenyl)-5-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one

(1S,2R,9S,10S,11S)-9-(4-chlorophenyl)-5-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one (PubChem CID 124764935) has the molecular formula C26H23ClN4OS3 and a molecular weight of 539.15 g/mol. Its IUPAC name is (1S,2R,9S,10S,11S)-9-(4-chlorophenyl)-5-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one.

Molecular Properties

Compound Name(1S,2R,9S,10S,11S)-9-(4-chlorophenyl)-5-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
PubChem CID124764935
Molecular FormulaC26H23ClN4OS3
Molecular Weight539.15 g/mol
Exact Mass538.07
IUPAC Name(1S,2R,9S,10S,11S)-9-(4-chlorophenyl)-5-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
SMILESO=c1sc2c(n1Cc1n[nH]c(=S)n1-c1ccccc1)S[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@H]2c1ccc(Cl)cc1
InChIInChI=1S/C26H23ClN4OS3/c27-17-10-8-14(9-11-17)20-21-15-6-7-16(12-15)22(21)34-24-23(20)35-26(32)30(24)13-19-28-29-25(33)31(19)18-4-2-1-3-5-18/h1-5,8-11,15-16,20-22H,6-7,12-13H2,(H,29,33)/t15-,16-,20+,21-,22+/m0/s1
InChIKeyOEABDGYVVMIOAD-YQTLKADXSA-N
XLogP6.51
TPSA55.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.15
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (1S,2R,9S,10S,11S)-9-(4-chlorophenyl)-5-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one with MolForge

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Related Compounds

9-(4-chlorophenyl)-5-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
CID 43842119
2-[(1S,2R,9S,10R,11S)-9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-phenylacetamide
CID 124710907
N-(4-chlorophenyl)-2-[(1S,2R,9R,10S,11S)-6-oxo-9-phenyl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide
CID 19249923
2-[(1R,2R,9R,10R,11R)-9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetohydrazide
CID 98170820
2-[(1R,2R,9S,10R,11R)-9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetohydrazide
CID 98170821
1-[[2-[9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetyl]amino]-3-phenylthiourea
CID 43842118
1-[[2-[(1S,2S,9R,10R,11R)-9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetyl]amino]-3-phenylthiourea
CID 94855682
1-[[2-[(1S,2S,9S,10R,11R)-9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetyl]amino]-3-phenylthiourea
CID 94855681
2-[(1S,2R,9S,10R,11S)-9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(2-methylphenyl)acetamide
CID 124711203
2-[(1S,2R,9R,10S,11S)-9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 19250063
2-[9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-naphthalen-2-ylacetamide
CID 16557955
ethyl 2-[(9S)-6-oxo-9-phenyl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetate
CID 16636709

Frequently Asked Questions

What is the IUPAC name of (1S,2R,9S,10S,11S)-9-(4-chlorophenyl)-5-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one?
The IUPAC name of (1S,2R,9S,10S,11S)-9-(4-chlorophenyl)-5-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one (CID 124764935) is (1S,2R,9S,10S,11S)-9-(4-chlorophenyl)-5-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one.
What is the SMILES notation for (1S,2R,9S,10S,11S)-9-(4-chlorophenyl)-5-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one?
The canonical SMILES for (1S,2R,9S,10S,11S)-9-(4-chlorophenyl)-5-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one is O=c1sc2c(n1Cc1n[nH]c(=S)n1-c1ccccc1)S[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@H]2c1ccc(Cl)cc1.
What is the InChIKey of (1S,2R,9S,10S,11S)-9-(4-chlorophenyl)-5-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one?
The InChIKey is OEABDGYVVMIOAD-YQTLKADXSA-N. The full InChI is InChI=1S/C26H23ClN4OS3/c27-17-10-8-14(9-11-17)20-21-15-6-7-16(12-15)22(21)34-24-23(20)35-26(32)30(24)13-19-28-29-25(33)31(19)18-4-2-1-3-5-18/h1-5,8-11,15-16,20-22H,6-7,12-13H2,(H,29,33)/t15-,16-,20+,21-,22+/m0/s1.
What are the key properties of (1S,2R,9S,10S,11S)-9-(4-chlorophenyl)-5-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one?
(1S,2R,9S,10S,11S)-9-(4-chlorophenyl)-5-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one has a molecular weight of 539.15 g/mol, XLogP of 6.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,9S,10S,11S)-9-(4-chlorophenyl)-5-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one is sourced from PubChem (CID 124764935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).