2-(4-bromothiophen-2-yl)-N-[4-(oxolane-2-carbonylamino)phenyl]-1,3-thiazole-4-carboxamide

C19H16BrN3O3S2 — CID 60550009

IUPAC2-(4-bromothiophen-2-yl)-N-[4-(oxolane-2-carbonylamino)phenyl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccc(NC(=O)C2CCCO2)cc1)c1csc(-c2cc(Br)cs2)n1
InChIInChI=1S/C19H16BrN3O3S2/c20-11-8-16(27-9-11)19-23-14(10-28-19)17(24)21-12-3-5-13(6-4-12)22-18(25)15-2-1-7-26-15/h3-6,8-10,15H,1-2,7H2,(H,21,24)(H,22,25)
InChIKeyJANNFTRJWMMSQU-UHFFFAOYSA-N
MW478.39 g/mol
LogP5.00
Rot. Bonds5

About 2-(4-bromothiophen-2-yl)-N-[4-(oxolane-2-carbonylamino)phenyl]-1,3-thiazole-4-carboxamide

2-(4-bromothiophen-2-yl)-N-[4-(oxolane-2-carbonylamino)phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 60550009) has the molecular formula C19H16BrN3O3S2 and a molecular weight of 478.39 g/mol. Its IUPAC name is 2-(4-bromothiophen-2-yl)-N-[4-(oxolane-2-carbonylamino)phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(4-bromothiophen-2-yl)-N-[4-(oxolane-2-carbonylamino)phenyl]-1,3-thiazole-4-carboxamide
PubChem CID60550009
Molecular FormulaC19H16BrN3O3S2
Molecular Weight478.39 g/mol
Exact Mass476.98
IUPAC Name2-(4-bromothiophen-2-yl)-N-[4-(oxolane-2-carbonylamino)phenyl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccc(NC(=O)C2CCCO2)cc1)c1csc(-c2cc(Br)cs2)n1
InChIInChI=1S/C19H16BrN3O3S2/c20-11-8-16(27-9-11)19-23-14(10-28-19)17(24)21-12-3-5-13(6-4-12)22-18(25)15-2-1-7-26-15/h3-6,8-10,15H,1-2,7H2,(H,21,24)(H,22,25)
InChIKeyJANNFTRJWMMSQU-UHFFFAOYSA-N
XLogP5.00
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.39
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromothiophen-2-yl)-N-[4-(oxolane-2-carbonylamino)phenyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(4-bromothiophen-2-yl)-N-[4-(oxolane-2-carbonylamino)phenyl]-1,3-thiazole-4-carboxamide (CID 60550009) is 2-(4-bromothiophen-2-yl)-N-[4-(oxolane-2-carbonylamino)phenyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(4-bromothiophen-2-yl)-N-[4-(oxolane-2-carbonylamino)phenyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(4-bromothiophen-2-yl)-N-[4-(oxolane-2-carbonylamino)phenyl]-1,3-thiazole-4-carboxamide is O=C(Nc1ccc(NC(=O)C2CCCO2)cc1)c1csc(-c2cc(Br)cs2)n1.
What is the InChIKey of 2-(4-bromothiophen-2-yl)-N-[4-(oxolane-2-carbonylamino)phenyl]-1,3-thiazole-4-carboxamide?
The InChIKey is JANNFTRJWMMSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN3O3S2/c20-11-8-16(27-9-11)19-23-14(10-28-19)17(24)21-12-3-5-13(6-4-12)22-18(25)15-2-1-7-26-15/h3-6,8-10,15H,1-2,7H2,(H,21,24)(H,22,25).
What are the key properties of 2-(4-bromothiophen-2-yl)-N-[4-(oxolane-2-carbonylamino)phenyl]-1,3-thiazole-4-carboxamide?
2-(4-bromothiophen-2-yl)-N-[4-(oxolane-2-carbonylamino)phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 478.39 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromothiophen-2-yl)-N-[4-(oxolane-2-carbonylamino)phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 60550009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).