4,5-dibromo-N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]thiophene-2-carboxamide

C18H16Br2N2O2S2 — CID 19197494

IUPAC4,5-dibromo-N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]thiophene-2-carboxamide
SMILESCCCCOc1ccc(-c2csc(NC(=O)c3cc(Br)c(Br)s3)n2)cc1
InChIInChI=1S/C18H16Br2N2O2S2/c1-2-3-8-24-12-6-4-11(5-7-12)14-10-25-18(21-14)22-17(23)15-9-13(19)16(20)26-15/h4-7,9-10H,2-3,8H2,1H3,(H,21,22,23)
InChIKeyHXDHFJIBJHWFBO-UHFFFAOYSA-N
MW516.28 g/mol
LogP6.83
Rot. Bonds7

About 4,5-dibromo-N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]thiophene-2-carboxamide

4,5-dibromo-N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]thiophene-2-carboxamide (PubChem CID 19197494) has the molecular formula C18H16Br2N2O2S2 and a molecular weight of 516.28 g/mol. Its IUPAC name is 4,5-dibromo-N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4,5-dibromo-N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]thiophene-2-carboxamide
PubChem CID19197494
Molecular FormulaC18H16Br2N2O2S2
Molecular Weight516.28 g/mol
Exact Mass513.90
IUPAC Name4,5-dibromo-N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]thiophene-2-carboxamide
SMILESCCCCOc1ccc(-c2csc(NC(=O)c3cc(Br)c(Br)s3)n2)cc1
InChIInChI=1S/C18H16Br2N2O2S2/c1-2-3-8-24-12-6-4-11(5-7-12)14-10-25-18(21-14)22-17(23)15-9-13(19)16(20)26-15/h4-7,9-10H,2-3,8H2,1H3,(H,21,22,23)
InChIKeyHXDHFJIBJHWFBO-UHFFFAOYSA-N
XLogP6.83
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.28
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4,5-dibromo-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 19205233
N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-4,6-dimethylpyridine-2-carboxamide
CID 19224461
N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-2-chloroacetamide
CID 19194823
N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-2-iodobenzamide
CID 19197481
2-bromo-N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-3,4,5-trimethoxybenzamide
CID 19195145
N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-3-methoxybenzamide
CID 19195208
4-butoxy-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]benzamide
CID 3302590
N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-2-(4-ethoxyphenoxy)acetamide
CID 19197421
3-pentoxy-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 4686613
N-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-4-butoxybenzamide
CID 5048299
4-pentoxy-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 4114659
2-bromo-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 1186581

Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]thiophene-2-carboxamide?
The IUPAC name of 4,5-dibromo-N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]thiophene-2-carboxamide (CID 19197494) is 4,5-dibromo-N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for 4,5-dibromo-N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]thiophene-2-carboxamide?
The canonical SMILES for 4,5-dibromo-N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]thiophene-2-carboxamide is CCCCOc1ccc(-c2csc(NC(=O)c3cc(Br)c(Br)s3)n2)cc1.
What is the InChIKey of 4,5-dibromo-N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]thiophene-2-carboxamide?
The InChIKey is HXDHFJIBJHWFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Br2N2O2S2/c1-2-3-8-24-12-6-4-11(5-7-12)14-10-25-18(21-14)22-17(23)15-9-13(19)16(20)26-15/h4-7,9-10H,2-3,8H2,1H3,(H,21,22,23).
What are the key properties of 4,5-dibromo-N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]thiophene-2-carboxamide?
4,5-dibromo-N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]thiophene-2-carboxamide has a molecular weight of 516.28 g/mol, XLogP of 6.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 19197494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).