2-[[2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1,3-thiazol-5-yl]sulfanyl]benzoic acid

C21H16N2O5S2 — CID 11583012

IUPAC2-[[2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1,3-thiazol-5-yl]sulfanyl]benzoic acid
SMILESO=C(O)c1ccccc1Sc1cnc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)s1
InChIInChI=1S/C21H16N2O5S2/c24-18(25)13-3-1-2-4-16(13)29-17-10-22-20(30-17)23-19(26)21(7-8-21)12-5-6-14-15(9-12)28-11-27-14/h1-6,9-10H,7-8,11H2,(H,24,25)(H,22,23,26)
InChIKeyWZRPTRYRJWGKHZ-UHFFFAOYSA-N
MW440.50 g/mol
LogP4.39
Rot. Bonds6

About 2-[[2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1,3-thiazol-5-yl]sulfanyl]benzoic acid

2-[[2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1,3-thiazol-5-yl]sulfanyl]benzoic acid (PubChem CID 11583012) has the molecular formula C21H16N2O5S2 and a molecular weight of 440.50 g/mol. Its IUPAC name is 2-[[2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1,3-thiazol-5-yl]sulfanyl]benzoic acid.

Molecular Properties

Compound Name2-[[2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1,3-thiazol-5-yl]sulfanyl]benzoic acid
PubChem CID11583012
Molecular FormulaC21H16N2O5S2
Molecular Weight440.50 g/mol
Exact Mass440.05
IUPAC Name2-[[2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1,3-thiazol-5-yl]sulfanyl]benzoic acid
SMILESO=C(O)c1ccccc1Sc1cnc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)s1
InChIInChI=1S/C21H16N2O5S2/c24-18(25)13-3-1-2-4-16(13)29-17-10-22-20(30-17)23-19(26)21(7-8-21)12-5-6-14-15(9-12)28-11-27-14/h1-6,9-10H,7-8,11H2,(H,24,25)(H,22,23,26)
InChIKeyWZRPTRYRJWGKHZ-UHFFFAOYSA-N
XLogP4.39
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-[5-(2-chlorobenzoyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 58609757
1-(1,3-benzodioxol-5-yl)-N-[5-(1-hydroxy-2-phenylethyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 59765220
1-(1,3-benzodioxol-5-yl)-N-[5-[dimethylamino(phenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 58609952
1-(1,3-benzodioxol-5-yl)-N-[5-[phenyl(piperidin-1-yl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 58554370
1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;1-(1,3-benzodioxol-5-yl)-N-[5-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 140500368
potassium 1-(1,3-benzodioxol-5-yl)-N-[5-(dimethylaminomethyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 59765193
N-[5-[(R)-amino-(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 58048589
1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-(dimethylamino)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 58609794
1-(1,3-benzodioxol-5-yl)-N-[5-[(R)-(2-chlorophenyl)-piperidin-1-ylmethyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 58609789
1-(1,3-benzodioxol-5-yl)-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)cyclopropane-1-carboxamide
CID 58609876
1-(1,3-benzodioxol-5-yl)-N-[5-(4-methylbenzoyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 162665077
1-(1,3-benzodioxol-5-yl)-N-[5-[1-(2-chlorophenyl)-2-(4-hydroxypiperidin-1-yl)ethyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 58609961

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1,3-thiazol-5-yl]sulfanyl]benzoic acid?
The IUPAC name of 2-[[2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1,3-thiazol-5-yl]sulfanyl]benzoic acid (CID 11583012) is 2-[[2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1,3-thiazol-5-yl]sulfanyl]benzoic acid.
What is the SMILES notation for 2-[[2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1,3-thiazol-5-yl]sulfanyl]benzoic acid?
The canonical SMILES for 2-[[2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1,3-thiazol-5-yl]sulfanyl]benzoic acid is O=C(O)c1ccccc1Sc1cnc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)s1.
What is the InChIKey of 2-[[2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1,3-thiazol-5-yl]sulfanyl]benzoic acid?
The InChIKey is WZRPTRYRJWGKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O5S2/c24-18(25)13-3-1-2-4-16(13)29-17-10-22-20(30-17)23-19(26)21(7-8-21)12-5-6-14-15(9-12)28-11-27-14/h1-6,9-10H,7-8,11H2,(H,24,25)(H,22,23,26).
What are the key properties of 2-[[2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1,3-thiazol-5-yl]sulfanyl]benzoic acid?
2-[[2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1,3-thiazol-5-yl]sulfanyl]benzoic acid has a molecular weight of 440.50 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1,3-thiazol-5-yl]sulfanyl]benzoic acid is sourced from PubChem (CID 11583012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).