(3Z)-3-[[2-cyclohexylimino-4-(2-fluorophenyl)-1,3-thiazol-3-yl]imino]-1-pentylindol-2-one

C28H31FN4OS — CID 6907375

IUPAC(3Z)-3-[[2-cyclohexylimino-4-(2-fluorophenyl)-1,3-thiazol-3-yl]imino]-1-pentylindol-2-one
SMILESCCCCCN1C(=O)/C(=N\n2c(-c3ccccc3F)cs/c2=N\C2CCCCC2)c2ccccc21
InChIInChI=1S/C28H31FN4OS/c1-2-3-11-18-32-24-17-10-8-15-22(24)26(27(32)34)31-33-25(21-14-7-9-16-23(21)29)19-35-28(33)30-20-12-5-4-6-13-20/h7-10,14-17,19-20H,2-6,11-13,18H2,1H3/b30-28-,31-26-
InChIKeyDPYBJCSEUARSBH-VYLMIMEFSA-N
MW490.65 g/mol
LogP6.38
Rot. Bonds7

About (3Z)-3-[[2-cyclohexylimino-4-(2-fluorophenyl)-1,3-thiazol-3-yl]imino]-1-pentylindol-2-one

(3Z)-3-[[2-cyclohexylimino-4-(2-fluorophenyl)-1,3-thiazol-3-yl]imino]-1-pentylindol-2-one (PubChem CID 6907375) has the molecular formula C28H31FN4OS and a molecular weight of 490.65 g/mol. Its IUPAC name is (3Z)-3-[[2-cyclohexylimino-4-(2-fluorophenyl)-1,3-thiazol-3-yl]imino]-1-pentylindol-2-one.

Molecular Properties

Compound Name(3Z)-3-[[2-cyclohexylimino-4-(2-fluorophenyl)-1,3-thiazol-3-yl]imino]-1-pentylindol-2-one
PubChem CID6907375
Molecular FormulaC28H31FN4OS
Molecular Weight490.65 g/mol
Exact Mass490.22
IUPAC Name(3Z)-3-[[2-cyclohexylimino-4-(2-fluorophenyl)-1,3-thiazol-3-yl]imino]-1-pentylindol-2-one
SMILESCCCCCN1C(=O)/C(=N\n2c(-c3ccccc3F)cs/c2=N\C2CCCCC2)c2ccccc21
InChIInChI=1S/C28H31FN4OS/c1-2-3-11-18-32-24-17-10-8-15-22(24)26(27(32)34)31-33-25(21-14-7-9-16-23(21)29)19-35-28(33)30-20-12-5-4-6-13-20/h7-10,14-17,19-20H,2-6,11-13,18H2,1H3/b30-28-,31-26-
InChIKeyDPYBJCSEUARSBH-VYLMIMEFSA-N
XLogP6.38
TPSA49.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.65
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_isatin(189)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (3Z)-3-[[2-cyclohexylimino-4-(2-fluorophenyl)-1,3-thiazol-3-yl]imino]-1-pentylindol-2-one with MolForge

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Related Compounds

(2Z)-2-(1-Butyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene)-6-phenyl-7H-[1,3]thiazolo[3,2-B][1,2,4]triazine-3,7(2H)-dione
CID 6519189
2-sec-butyl-5-{[1-(2,3-dihydro-1H-indol-1-ylcarbonyl)propyl]thio}imidazo[1,2-c]quinazolin-3(2H)-one
CID 50798499
6-(4-methylbenzyl)-2-(2-oxo-1-propyl-1,2-dihydro-3H-indol-3-ylidene)-7H-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7(2H)-dione
CID 2200063
(2Z)-2-(2-Oxo-1-propyl-1,2-dihydro-3H-indol-3-ylidene)-6-phenyl-7H-(1,3)thiazolo(3,2-B)(1,2,4)triazine-3,7(2H)-dione
CID 2139188
(Z)-2-(1-allyl-2-oxoindolin-3-ylidene)-6-benzyl-2H-thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 1639133
(Z)-6-benzyl-2-(1-ethyl-2-oxoindolin-3-ylidene)-2H-thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 2009945
(2Z)-6-benzyl-2-(1-methyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene)-7H-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7(2H)-dione
CID 1936290
(2Z)-2-(1-Ethyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene)-6-phenyl-7H-[1,3]thiazolo[3,2-B][1,2,4]triazine-3,7(2H)-dione
CID 2139189
2-[(3Z)-3-(3,7-Dioxo-6-phenyl-7H-[1,3]thiazolo[3,2-B][1,2,4]triazin-2(3H)-ylidene)-2-oxo-2,3-dihydro-1H-indol-1-YL]acetamide
CID 2139204
N-[2-[(2Z)-2-[(4-dimethylaminophenyl)methylene]-3,7-dioxo-thiazolo[3,2-b][1,2,4]triazin-6-yl]phenyl]-2,2,2-trifluoro-acetamide
CID 6515885
1-methyl-1H-indole-2,3-dione 3-[benzyl(phenyl)hydrazone]
CID 9592966
5-[2-(2-fluorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1-methyl-3H-indol-2-one
CID 135892371

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[2-cyclohexylimino-4-(2-fluorophenyl)-1,3-thiazol-3-yl]imino]-1-pentylindol-2-one?
The IUPAC name of (3Z)-3-[[2-cyclohexylimino-4-(2-fluorophenyl)-1,3-thiazol-3-yl]imino]-1-pentylindol-2-one (CID 6907375) is (3Z)-3-[[2-cyclohexylimino-4-(2-fluorophenyl)-1,3-thiazol-3-yl]imino]-1-pentylindol-2-one.
What is the SMILES notation for (3Z)-3-[[2-cyclohexylimino-4-(2-fluorophenyl)-1,3-thiazol-3-yl]imino]-1-pentylindol-2-one?
The canonical SMILES for (3Z)-3-[[2-cyclohexylimino-4-(2-fluorophenyl)-1,3-thiazol-3-yl]imino]-1-pentylindol-2-one is CCCCCN1C(=O)/C(=N\n2c(-c3ccccc3F)cs/c2=N\C2CCCCC2)c2ccccc21.
What is the InChIKey of (3Z)-3-[[2-cyclohexylimino-4-(2-fluorophenyl)-1,3-thiazol-3-yl]imino]-1-pentylindol-2-one?
The InChIKey is DPYBJCSEUARSBH-VYLMIMEFSA-N. The full InChI is InChI=1S/C28H31FN4OS/c1-2-3-11-18-32-24-17-10-8-15-22(24)26(27(32)34)31-33-25(21-14-7-9-16-23(21)29)19-35-28(33)30-20-12-5-4-6-13-20/h7-10,14-17,19-20H,2-6,11-13,18H2,1H3/b30-28-,31-26-.
What are the key properties of (3Z)-3-[[2-cyclohexylimino-4-(2-fluorophenyl)-1,3-thiazol-3-yl]imino]-1-pentylindol-2-one?
(3Z)-3-[[2-cyclohexylimino-4-(2-fluorophenyl)-1,3-thiazol-3-yl]imino]-1-pentylindol-2-one has a molecular weight of 490.65 g/mol, XLogP of 6.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[2-cyclohexylimino-4-(2-fluorophenyl)-1,3-thiazol-3-yl]imino]-1-pentylindol-2-one is sourced from PubChem (CID 6907375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).