4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-5-bromothiophene-2-sulfonyl chloride;N-[5-[2-bromo-5-(3-hydroxypyrrolidin-1-yl)sulfonylthiophen-3-yl]-4-methyl-1,3-thiazol-2-yl]acetamide

C24H24Br2ClN5O7S6 — CID 161222465

IUPAC4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-5-bromothiophene-2-sulfonyl chloride;N-[5-[2-bromo-5-(3-hydroxypyrrolidin-1-yl)sulfonylthiophen-3-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(C)c(-c2cc(S(=O)(=O)Cl)sc2Br)s1.CC(=O)Nc1nc(C)c(-c2cc(S(=O)(=O)N3CCC(O)C3)sc2Br)s1
InChIInChI=1S/C14H16BrN3O4S3.C10H8BrClN2O3S3/c1-7-12(24-14(16-7)17-8(2)19)10-5-11(23-13(10)15)25(21,22)18-4-3-9(20)6-18;1-4-8(19-10(13-4)14-5(2)15)6-3-7(18-9(6)11)20(12,16)17/h5,9,20H,3-4,6H2,1-2H3,(H,16,17,19);3H,1-2H3,(H,13,14,15)
InChIKeyUXRUBPFKCUSBBO-UHFFFAOYSA-N
MW882.15 g/mol
LogP6.48
Rot. Bonds7

About 4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-5-bromothiophene-2-sulfonyl chloride;N-[5-[2-bromo-5-(3-hydroxypyrrolidin-1-yl)sulfonylthiophen-3-yl]-4-methyl-1,3-thiazol-2-yl]acetamide

4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-5-bromothiophene-2-sulfonyl chloride;N-[5-[2-bromo-5-(3-hydroxypyrrolidin-1-yl)sulfonylthiophen-3-yl]-4-methyl-1,3-thiazol-2-yl]acetamide (PubChem CID 161222465) has the molecular formula C24H24Br2ClN5O7S6 and a molecular weight of 882.15 g/mol. Its IUPAC name is 4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-5-bromothiophene-2-sulfonyl chloride;N-[5-[2-bromo-5-(3-hydroxypyrrolidin-1-yl)sulfonylthiophen-3-yl]-4-methyl-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-5-bromothiophene-2-sulfonyl chloride;N-[5-[2-bromo-5-(3-hydroxypyrrolidin-1-yl)sulfonylthiophen-3-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
PubChem CID161222465
Molecular FormulaC24H24Br2ClN5O7S6
Molecular Weight882.15 g/mol
Exact Mass878.81
IUPAC Name4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-5-bromothiophene-2-sulfonyl chloride;N-[5-[2-bromo-5-(3-hydroxypyrrolidin-1-yl)sulfonylthiophen-3-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(C)c(-c2cc(S(=O)(=O)Cl)sc2Br)s1.CC(=O)Nc1nc(C)c(-c2cc(S(=O)(=O)N3CCC(O)C3)sc2Br)s1
InChIInChI=1S/C14H16BrN3O4S3.C10H8BrClN2O3S3/c1-7-12(24-14(16-7)17-8(2)19)10-5-11(23-13(10)15)25(21,22)18-4-3-9(20)6-18;1-4-8(19-10(13-4)14-5(2)15)6-3-7(18-9(6)11)20(12,16)17/h5,9,20H,3-4,6H2,1-2H3,(H,16,17,19);3H,1-2H3,(H,13,14,15)
InChIKeyUXRUBPFKCUSBBO-UHFFFAOYSA-N
XLogP6.48
TPSA175.73 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500882.15
LogP ≤ 56.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-5-bromothiophene-2-sulfonyl chloride;N-[5-[2-bromo-5-(3-hydroxypyrrolidin-1-yl)sulfonylthiophen-3-yl]-4-methyl-1,3-thiazol-2-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-5-bromothiophene-2-sulfonyl chloride;N-[5-[2-bromo-5-(3-hydroxypyrrolidin-1-yl)sulfonylthiophen-3-yl]-4-methyl-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-5-bromothiophene-2-sulfonyl chloride;N-[5-[2-bromo-5-(3-hydroxypyrrolidin-1-yl)sulfonylthiophen-3-yl]-4-methyl-1,3-thiazol-2-yl]acetamide (CID 161222465) is 4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-5-bromothiophene-2-sulfonyl chloride;N-[5-[2-bromo-5-(3-hydroxypyrrolidin-1-yl)sulfonylthiophen-3-yl]-4-methyl-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-5-bromothiophene-2-sulfonyl chloride;N-[5-[2-bromo-5-(3-hydroxypyrrolidin-1-yl)sulfonylthiophen-3-yl]-4-methyl-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-5-bromothiophene-2-sulfonyl chloride;N-[5-[2-bromo-5-(3-hydroxypyrrolidin-1-yl)sulfonylthiophen-3-yl]-4-methyl-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1nc(C)c(-c2cc(S(=O)(=O)Cl)sc2Br)s1.CC(=O)Nc1nc(C)c(-c2cc(S(=O)(=O)N3CCC(O)C3)sc2Br)s1.
What is the InChIKey of 4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-5-bromothiophene-2-sulfonyl chloride;N-[5-[2-bromo-5-(3-hydroxypyrrolidin-1-yl)sulfonylthiophen-3-yl]-4-methyl-1,3-thiazol-2-yl]acetamide?
The InChIKey is UXRUBPFKCUSBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O4S3.C10H8BrClN2O3S3/c1-7-12(24-14(16-7)17-8(2)19)10-5-11(23-13(10)15)25(21,22)18-4-3-9(20)6-18;1-4-8(19-10(13-4)14-5(2)15)6-3-7(18-9(6)11)20(12,16)17/h5,9,20H,3-4,6H2,1-2H3,(H,16,17,19);3H,1-2H3,(H,13,14,15).
What are the key properties of 4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-5-bromothiophene-2-sulfonyl chloride;N-[5-[2-bromo-5-(3-hydroxypyrrolidin-1-yl)sulfonylthiophen-3-yl]-4-methyl-1,3-thiazol-2-yl]acetamide?
4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-5-bromothiophene-2-sulfonyl chloride;N-[5-[2-bromo-5-(3-hydroxypyrrolidin-1-yl)sulfonylthiophen-3-yl]-4-methyl-1,3-thiazol-2-yl]acetamide has a molecular weight of 882.15 g/mol, XLogP of 6.48, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-5-bromothiophene-2-sulfonyl chloride;N-[5-[2-bromo-5-(3-hydroxypyrrolidin-1-yl)sulfonylthiophen-3-yl]-4-methyl-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 161222465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).