N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide

C19H15FN4O3S2 — CID 78904812

IUPACN-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
SMILESCOc1ccc(OC)c(-c2csc(NC(=O)c3cc(F)cc4[nH]c(=S)[nH]c34)n2)c1
InChIInChI=1S/C19H15FN4O3S2/c1-26-10-3-4-15(27-2)11(7-10)14-8-29-19(22-14)24-17(25)12-5-9(20)6-13-16(12)23-18(28)21-13/h3-8H,1-2H3,(H2,21,23,28)(H,22,24,25)
InChIKeyOVDNFHLTDXYURV-UHFFFAOYSA-N
MW430.49 g/mol
LogP4.76
Rot. Bonds5

About N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide

N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide (PubChem CID 78904812) has the molecular formula C19H15FN4O3S2 and a molecular weight of 430.49 g/mol. Its IUPAC name is N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
PubChem CID78904812
Molecular FormulaC19H15FN4O3S2
Molecular Weight430.49 g/mol
Exact Mass430.06
IUPAC NameN-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
SMILESCOc1ccc(OC)c(-c2csc(NC(=O)c3cc(F)cc4[nH]c(=S)[nH]c34)n2)c1
InChIInChI=1S/C19H15FN4O3S2/c1-26-10-3-4-15(27-2)11(7-10)14-8-29-19(22-14)24-17(25)12-5-9(20)6-13-16(12)23-18(28)21-13/h3-8H,1-2H3,(H2,21,23,28)(H,22,24,25)
InChIKeyOVDNFHLTDXYURV-UHFFFAOYSA-N
XLogP4.76
TPSA92.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-fluoro-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
CID 78904810
2-chloro-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-4,5-difluorobenzamide
CID 2114849
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 24509291
2-N,6-N-bis[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]pyridine-2,6-dicarboxamide
CID 3422188
2,3-dichloro-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 26242208
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-methylquinoline-4-carboxamide
CID 2102481
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]pyrazine-2-carboxamide
CID 3914278
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 861937
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-methoxy-1-methylpyrazole-4-carboxamide
CID 121023820
4-tert-butyl-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 3561344
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 8873073
6-chloro-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-1H-indole-2-carboxamide
CID 55628624

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
The IUPAC name of N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide (CID 78904812) is N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide.
What is the SMILES notation for N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
The canonical SMILES for N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide is COc1ccc(OC)c(-c2csc(NC(=O)c3cc(F)cc4[nH]c(=S)[nH]c34)n2)c1.
What is the InChIKey of N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
The InChIKey is OVDNFHLTDXYURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN4O3S2/c1-26-10-3-4-15(27-2)11(7-10)14-8-29-19(22-14)24-17(25)12-5-9(20)6-13-16(12)23-18(28)21-13/h3-8H,1-2H3,(H2,21,23,28)(H,22,24,25).
What are the key properties of N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide has a molecular weight of 430.49 g/mol, XLogP of 4.76, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide is sourced from PubChem (CID 78904812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).