2-(2,3-dichloroanilino)-N-(furan-2-ylmethyl)-N-[3-oxo-3-(propan-2-ylamino)propyl]-1,3-thiazole-4-carboxamide

C21H22Cl2N4O3S — CID 46137326

IUPAC2-(2,3-dichloroanilino)-N-(furan-2-ylmethyl)-N-[3-oxo-3-(propan-2-ylamino)propyl]-1,3-thiazole-4-carboxamide
SMILESCC(C)NC(=O)CCN(Cc1ccco1)C(=O)c1csc(Nc2cccc(Cl)c2Cl)n1
InChIInChI=1S/C21H22Cl2N4O3S/c1-13(2)24-18(28)8-9-27(11-14-5-4-10-30-14)20(29)17-12-31-21(26-17)25-16-7-3-6-15(22)19(16)23/h3-7,10,12-13H,8-9,11H2,1-2H3,(H,24,28)(H,25,26)
InChIKeyWESGBBDLFFLQCD-UHFFFAOYSA-N
MW481.41 g/mol
LogP5.34
Rot. Bonds9

About 2-(2,3-dichloroanilino)-N-(furan-2-ylmethyl)-N-[3-oxo-3-(propan-2-ylamino)propyl]-1,3-thiazole-4-carboxamide

2-(2,3-dichloroanilino)-N-(furan-2-ylmethyl)-N-[3-oxo-3-(propan-2-ylamino)propyl]-1,3-thiazole-4-carboxamide (PubChem CID 46137326) has the molecular formula C21H22Cl2N4O3S and a molecular weight of 481.41 g/mol. Its IUPAC name is 2-(2,3-dichloroanilino)-N-(furan-2-ylmethyl)-N-[3-oxo-3-(propan-2-ylamino)propyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(2,3-dichloroanilino)-N-(furan-2-ylmethyl)-N-[3-oxo-3-(propan-2-ylamino)propyl]-1,3-thiazole-4-carboxamide
PubChem CID46137326
Molecular FormulaC21H22Cl2N4O3S
Molecular Weight481.41 g/mol
Exact Mass480.08
IUPAC Name2-(2,3-dichloroanilino)-N-(furan-2-ylmethyl)-N-[3-oxo-3-(propan-2-ylamino)propyl]-1,3-thiazole-4-carboxamide
SMILESCC(C)NC(=O)CCN(Cc1ccco1)C(=O)c1csc(Nc2cccc(Cl)c2Cl)n1
InChIInChI=1S/C21H22Cl2N4O3S/c1-13(2)24-18(28)8-9-27(11-14-5-4-10-30-14)20(29)17-12-31-21(26-17)25-16-7-3-6-15(22)19(16)23/h3-7,10,12-13H,8-9,11H2,1-2H3,(H,24,28)(H,25,26)
InChIKeyWESGBBDLFFLQCD-UHFFFAOYSA-N
XLogP5.34
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.41
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dichloroanilino)-N-(furan-2-ylmethyl)-N-[3-oxo-3-(propan-2-ylamino)propyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(2,3-dichloroanilino)-N-(furan-2-ylmethyl)-N-[3-oxo-3-(propan-2-ylamino)propyl]-1,3-thiazole-4-carboxamide (CID 46137326) is 2-(2,3-dichloroanilino)-N-(furan-2-ylmethyl)-N-[3-oxo-3-(propan-2-ylamino)propyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(2,3-dichloroanilino)-N-(furan-2-ylmethyl)-N-[3-oxo-3-(propan-2-ylamino)propyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(2,3-dichloroanilino)-N-(furan-2-ylmethyl)-N-[3-oxo-3-(propan-2-ylamino)propyl]-1,3-thiazole-4-carboxamide is CC(C)NC(=O)CCN(Cc1ccco1)C(=O)c1csc(Nc2cccc(Cl)c2Cl)n1.
What is the InChIKey of 2-(2,3-dichloroanilino)-N-(furan-2-ylmethyl)-N-[3-oxo-3-(propan-2-ylamino)propyl]-1,3-thiazole-4-carboxamide?
The InChIKey is WESGBBDLFFLQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N4O3S/c1-13(2)24-18(28)8-9-27(11-14-5-4-10-30-14)20(29)17-12-31-21(26-17)25-16-7-3-6-15(22)19(16)23/h3-7,10,12-13H,8-9,11H2,1-2H3,(H,24,28)(H,25,26).
What are the key properties of 2-(2,3-dichloroanilino)-N-(furan-2-ylmethyl)-N-[3-oxo-3-(propan-2-ylamino)propyl]-1,3-thiazole-4-carboxamide?
2-(2,3-dichloroanilino)-N-(furan-2-ylmethyl)-N-[3-oxo-3-(propan-2-ylamino)propyl]-1,3-thiazole-4-carboxamide has a molecular weight of 481.41 g/mol, XLogP of 5.34, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dichloroanilino)-N-(furan-2-ylmethyl)-N-[3-oxo-3-(propan-2-ylamino)propyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 46137326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).