N-(1,3-benzodioxol-5-yl)-2-[(4-methoxyphenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carboxamide

C19H17N3O6S2 — CID 16945013

IUPACN-(1,3-benzodioxol-5-yl)-2-[(4-methoxyphenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(S(=O)(=O)Nc2nc(C)c(C(=O)Nc3ccc4c(c3)OCO4)s2)cc1
InChIInChI=1S/C19H17N3O6S2/c1-11-17(18(23)21-12-3-8-15-16(9-12)28-10-27-15)29-19(20-11)22-30(24,25)14-6-4-13(26-2)5-7-14/h3-9H,10H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyVYTLKMXUPIECPO-UHFFFAOYSA-N
MW447.49 g/mol
LogP3.24
Rot. Bonds6

About N-(1,3-benzodioxol-5-yl)-2-[(4-methoxyphenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carboxamide

N-(1,3-benzodioxol-5-yl)-2-[(4-methoxyphenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 16945013) has the molecular formula C19H17N3O6S2 and a molecular weight of 447.49 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[(4-methoxyphenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[(4-methoxyphenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID16945013
Molecular FormulaC19H17N3O6S2
Molecular Weight447.49 g/mol
Exact Mass447.06
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[(4-methoxyphenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(S(=O)(=O)Nc2nc(C)c(C(=O)Nc3ccc4c(c3)OCO4)s2)cc1
InChIInChI=1S/C19H17N3O6S2/c1-11-17(18(23)21-12-3-8-15-16(9-12)28-10-27-15)29-19(20-11)22-30(24,25)14-6-4-13(26-2)5-7-14/h3-9H,10H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyVYTLKMXUPIECPO-UHFFFAOYSA-N
XLogP3.24
TPSA115.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(4-methoxyphenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(4-methoxyphenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carboxamide (CID 16945013) is N-(1,3-benzodioxol-5-yl)-2-[(4-methoxyphenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[(4-methoxyphenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[(4-methoxyphenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carboxamide is COc1ccc(S(=O)(=O)Nc2nc(C)c(C(=O)Nc3ccc4c(c3)OCO4)s2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[(4-methoxyphenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is VYTLKMXUPIECPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O6S2/c1-11-17(18(23)21-12-3-8-15-16(9-12)28-10-27-15)29-19(20-11)22-30(24,25)14-6-4-13(26-2)5-7-14/h3-9H,10H2,1-2H3,(H,20,22)(H,21,23).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[(4-methoxyphenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carboxamide?
N-(1,3-benzodioxol-5-yl)-2-[(4-methoxyphenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 447.49 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[(4-methoxyphenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 16945013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).