4-[2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide

C19H14BrN5O2S2 — CID 55528121

IUPAC4-[2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
SMILESNC(=O)c1cc(-c2csc(NC(=O)Cc3csc(-c4cccc(Br)c4)n3)n2)c[nH]1
InChIInChI=1S/C19H14BrN5O2S2/c20-12-3-1-2-10(4-12)18-23-13(8-28-18)6-16(26)25-19-24-15(9-29-19)11-5-14(17(21)27)22-7-11/h1-5,7-9,22H,6H2,(H2,21,27)(H,24,25,26)
InChIKeyRRQVFBHGVMCFIF-UHFFFAOYSA-N
MW488.39 g/mol
LogP4.30
Rot. Bonds6

About 4-[2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide

4-[2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide (PubChem CID 55528121) has the molecular formula C19H14BrN5O2S2 and a molecular weight of 488.39 g/mol. Its IUPAC name is 4-[2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
PubChem CID55528121
Molecular FormulaC19H14BrN5O2S2
Molecular Weight488.39 g/mol
Exact Mass486.98
IUPAC Name4-[2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
SMILESNC(=O)c1cc(-c2csc(NC(=O)Cc3csc(-c4cccc(Br)c4)n3)n2)c[nH]1
InChIInChI=1S/C19H14BrN5O2S2/c20-12-3-1-2-10(4-12)18-23-13(8-28-18)6-16(26)25-19-24-15(9-29-19)11-5-14(17(21)27)22-7-11/h1-5,7-9,22H,6H2,(H2,21,27)(H,24,25,26)
InChIKeyRRQVFBHGVMCFIF-UHFFFAOYSA-N
XLogP4.30
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.39
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 78775296
ethyl 2-[2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 16602656
4-[2-[[2-(2,4-dichlorophenyl)acetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 46531472
4-[2-[3-(2-hydroxyphenyl)propanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 38151893
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-pyridin-4-ylacetamide
CID 27700220
N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide
CID 55334183
4-[2-[(2-methylsulfanylacetyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 47152417
4-[2-[(5-bromo-2-chlorobenzoyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 30658540
4-[2-[(2-phenylmethoxyacetyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 134053369
[4-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone
CID 24512255
4-[2-[(5-bromo-1-benzofuran-2-carbonyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 46430792
N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-(methylamino)acetamide
CID 166686948

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-[2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide (CID 55528121) is 4-[2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-[2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-[2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide is NC(=O)c1cc(-c2csc(NC(=O)Cc3csc(-c4cccc(Br)c4)n3)n2)c[nH]1.
What is the InChIKey of 4-[2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide?
The InChIKey is RRQVFBHGVMCFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrN5O2S2/c20-12-3-1-2-10(4-12)18-23-13(8-28-18)6-16(26)25-19-24-15(9-29-19)11-5-14(17(21)27)22-7-11/h1-5,7-9,22H,6H2,(H2,21,27)(H,24,25,26).
What are the key properties of 4-[2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide?
4-[2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide has a molecular weight of 488.39 g/mol, XLogP of 4.30, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 55528121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).