4-[(1R,2R,9R,10R,11R)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]benzohydrazide

C18H19N3O2S2 — CID 98156900

IUPAC4-[(1R,2R,9R,10R,11R)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]benzohydrazide
SMILESNNC(=O)c1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4CC[C@H](C4)[C@H]23)cc1
InChIInChI=1S/C18H19N3O2S2/c19-21-16(22)9-3-1-8(2-4-9)12-13-10-5-6-11(7-10)14(13)24-17-15(12)25-18(23)20-17/h1-4,10-14H,5-7,19H2,(H,20,23)(H,21,22)/t10-,11-,12+,13-,14-/m1/s1
InChIKeyKJTWZWQRLVXAGM-RKQHYHRCSA-N
MW373.50 g/mol
LogP2.69
Rot. Bonds2

About 4-[(1R,2R,9R,10R,11R)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]benzohydrazide

4-[(1R,2R,9R,10R,11R)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]benzohydrazide (PubChem CID 98156900) has the molecular formula C18H19N3O2S2 and a molecular weight of 373.50 g/mol. Its IUPAC name is 4-[(1R,2R,9R,10R,11R)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]benzohydrazide.

Molecular Properties

Compound Name4-[(1R,2R,9R,10R,11R)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]benzohydrazide
PubChem CID98156900
Molecular FormulaC18H19N3O2S2
Molecular Weight373.50 g/mol
Exact Mass373.09
IUPAC Name4-[(1R,2R,9R,10R,11R)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]benzohydrazide
SMILESNNC(=O)c1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4CC[C@H](C4)[C@H]23)cc1
InChIInChI=1S/C18H19N3O2S2/c19-21-16(22)9-3-1-8(2-4-9)12-13-10-5-6-11(7-10)14(13)24-17-15(12)25-18(23)20-17/h1-4,10-14H,5-7,19H2,(H,20,23)(H,21,22)/t10-,11-,12+,13-,14-/m1/s1
InChIKeyKJTWZWQRLVXAGM-RKQHYHRCSA-N
XLogP2.69
TPSA87.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[(1R,2R,9R,10R,11R)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]benzohydrazide with MolForge

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Related Compounds

methyl 4-[(1R,2R,9R,10R,11S)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]benzoate
CID 99804178
(1R,2S,9S,10R,11R)-9-(4-hydroxyphenyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
CID 98113102
(1R,2S,9R,10R,11R)-9-[4-(trifluoromethyl)phenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
CID 98186063
(1R,2S,9R,10S,11R)-9-(4-chlorophenyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
CID 98365372
(1S,2S,9R,10S,11S)-9-[4-(diethylamino)phenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
CID 124711003
N-(4-methylphenyl)-2-[4-[(9S)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]acetamide
CID 19253684
(1R,2R,9R,10R,11R)-9-pyridin-3-yl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
CID 98070752
(1R,2S,9S,10R,11S)-9-(4-hydroxy-3-methoxyphenyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
CID 51026059
(1R,2S,9R,10R,11S)-9-(3-ethoxy-4-hydroxyphenyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
CID 99642373
2-[2-methoxy-4-[(1R,2R,9S,10R,11S)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]acetic acid
CID 99796187
2-[2-methoxy-4-[(1S,2R,9R,10R,11S)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]acetic acid
CID 124711787
(1S,2S,9R,10R,11S)-9-(4-hydroxy-3,5-dimethoxyphenyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
CID 124710997

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2R,9R,10R,11R)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]benzohydrazide?
The IUPAC name of 4-[(1R,2R,9R,10R,11R)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]benzohydrazide (CID 98156900) is 4-[(1R,2R,9R,10R,11R)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]benzohydrazide.
What is the SMILES notation for 4-[(1R,2R,9R,10R,11R)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]benzohydrazide?
The canonical SMILES for 4-[(1R,2R,9R,10R,11R)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]benzohydrazide is NNC(=O)c1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4CC[C@H](C4)[C@H]23)cc1.
What is the InChIKey of 4-[(1R,2R,9R,10R,11R)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]benzohydrazide?
The InChIKey is KJTWZWQRLVXAGM-RKQHYHRCSA-N. The full InChI is InChI=1S/C18H19N3O2S2/c19-21-16(22)9-3-1-8(2-4-9)12-13-10-5-6-11(7-10)14(13)24-17-15(12)25-18(23)20-17/h1-4,10-14H,5-7,19H2,(H,20,23)(H,21,22)/t10-,11-,12+,13-,14-/m1/s1.
What are the key properties of 4-[(1R,2R,9R,10R,11R)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]benzohydrazide?
4-[(1R,2R,9R,10R,11R)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]benzohydrazide has a molecular weight of 373.50 g/mol, XLogP of 2.69, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2R,9R,10R,11R)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]benzohydrazide is sourced from PubChem (CID 98156900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).