4-[2-[[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide

C20H13N5O3S2 — CID 55548782

IUPAC4-[2-[[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
SMILESNC(=O)c1cc(-c2csc(NC(=O)c3ccc(-c4nc5ccccc5s4)o3)n2)c[nH]1
InChIInChI=1S/C20H13N5O3S2/c21-17(26)12-7-10(8-22-12)13-9-29-20(24-13)25-18(27)14-5-6-15(28-14)19-23-11-3-1-2-4-16(11)30-19/h1-9,22H,(H2,21,26)(H,24,25,27)
InChIKeyGEKGYTSGELAAIF-UHFFFAOYSA-N
MW435.49 g/mol
LogP4.36
Rot. Bonds5

About 4-[2-[[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide

4-[2-[[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide (PubChem CID 55548782) has the molecular formula C20H13N5O3S2 and a molecular weight of 435.49 g/mol. Its IUPAC name is 4-[2-[[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[2-[[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
PubChem CID55548782
Molecular FormulaC20H13N5O3S2
Molecular Weight435.49 g/mol
Exact Mass435.05
IUPAC Name4-[2-[[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
SMILESNC(=O)c1cc(-c2csc(NC(=O)c3ccc(-c4nc5ccccc5s4)o3)n2)c[nH]1
InChIInChI=1S/C20H13N5O3S2/c21-17(26)12-7-10(8-22-12)13-9-29-20(24-13)25-18(27)14-5-6-15(28-14)19-23-11-3-1-2-4-16(11)30-19/h1-9,22H,(H2,21,26)(H,24,25,27)
InChIKeyGEKGYTSGELAAIF-UHFFFAOYSA-N
XLogP4.36
TPSA126.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(5-carbamoyl-1H-pyrrol-3-yl)-1,3-thiazol-2-yl]pyridine-2-carboxamide
CID 46603699
N-[4-(5-carbamoyl-1H-pyrrol-3-yl)-1,3-thiazol-2-yl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 134053387
4-[2-[(2-hydroxybenzoyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 37139611
4-[2-[(5-bromo-1-benzofuran-2-carbonyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 46430792
N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-1-benzofuran-2-carboxamide
CID 8718110
4-[2-[(2-methoxybenzoyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 37141646
4-[2-[(3-hydroxynaphthalene-2-carbonyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 38151212
4-[2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 55528919
N'-[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]-4-bromo-1H-pyrrole-2-carbohydrazide
CID 46524293
methyl 4-[2-[(5-chlorofuran-2-carbonyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 38159057
4-[2-[(3-iodobenzoyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 30710642
4-[2-[(3,5-dichlorobenzoyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 46539593

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-[2-[[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide (CID 55548782) is 4-[2-[[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-[2-[[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-[2-[[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide is NC(=O)c1cc(-c2csc(NC(=O)c3ccc(-c4nc5ccccc5s4)o3)n2)c[nH]1.
What is the InChIKey of 4-[2-[[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide?
The InChIKey is GEKGYTSGELAAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N5O3S2/c21-17(26)12-7-10(8-22-12)13-9-29-20(24-13)25-18(27)14-5-6-15(28-14)19-23-11-3-1-2-4-16(11)30-19/h1-9,22H,(H2,21,26)(H,24,25,27).
What are the key properties of 4-[2-[[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide?
4-[2-[[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide has a molecular weight of 435.49 g/mol, XLogP of 4.36, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 55548782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).