3-[2-(3-chloroanilino)-5-ethyl-1,3-thiazol-4-yl]-8-methoxychromen-2-one

C21H17ClN2O3S — CID 4523553

IUPAC3-[2-(3-chloroanilino)-5-ethyl-1,3-thiazol-4-yl]-8-methoxychromen-2-one
SMILESCCc1sc(Nc2cccc(Cl)c2)nc1-c1cc2cccc(OC)c2oc1=O
InChIInChI=1S/C21H17ClN2O3S/c1-3-17-18(24-21(28-17)23-14-8-5-7-13(22)11-14)15-10-12-6-4-9-16(26-2)19(12)27-20(15)25/h4-11H,3H2,1-2H3,(H,23,24)
InChIKeyXXZSWDKXNMTBJE-UHFFFAOYSA-N
MW412.90 g/mol
LogP5.88
Rot. Bonds5

About 3-[2-(3-chloroanilino)-5-ethyl-1,3-thiazol-4-yl]-8-methoxychromen-2-one

3-[2-(3-chloroanilino)-5-ethyl-1,3-thiazol-4-yl]-8-methoxychromen-2-one (PubChem CID 4523553) has the molecular formula C21H17ClN2O3S and a molecular weight of 412.90 g/mol. Its IUPAC name is 3-[2-(3-chloroanilino)-5-ethyl-1,3-thiazol-4-yl]-8-methoxychromen-2-one.

Molecular Properties

Compound Name3-[2-(3-chloroanilino)-5-ethyl-1,3-thiazol-4-yl]-8-methoxychromen-2-one
PubChem CID4523553
Molecular FormulaC21H17ClN2O3S
Molecular Weight412.90 g/mol
Exact Mass412.06
IUPAC Name3-[2-(3-chloroanilino)-5-ethyl-1,3-thiazol-4-yl]-8-methoxychromen-2-one
SMILESCCc1sc(Nc2cccc(Cl)c2)nc1-c1cc2cccc(OC)c2oc1=O
InChIInChI=1S/C21H17ClN2O3S/c1-3-17-18(24-21(28-17)23-14-8-5-7-13(22)11-14)15-10-12-6-4-9-16(26-2)19(12)27-20(15)25/h4-11H,3H2,1-2H3,(H,23,24)
InChIKeyXXZSWDKXNMTBJE-UHFFFAOYSA-N
XLogP5.88
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.90
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-8-methoxychromen-2-one
CID 1128729
8-methoxy-3-[2-(3-methylanilino)-1,3-thiazol-4-yl]chromen-2-one
CID 1108270
3-[2-(4-hydroxyanilino)-1,3-thiazol-4-yl]-8-methoxychromen-2-one
CID 1159991
3-[5-(2,5-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]-8-methoxychromen-2-one
CID 1346870
3-[4-(4-ethylphenyl)-5-methyl-1,3-thiazol-2-yl]-8-methoxychromen-2-one
CID 3139713
3-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-8-methoxychromen-2-one
CID 1119347
8-methoxy-3-phenylchromen-2-one
CID 2195449
2-[2-(3-chloroanilino)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]acetic acid
CID 1342093
1-(3-chlorophenyl)-3-[4-(7-methoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]urea
CID 30349488
3-(hydroxymethyl)-8-methoxychromen-2-one
CID 21128834
3-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-8-methoxychromen-2-one
CID 21239652
4-[[5-ethyl-4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]-4-oxobutanoate
CID 3619311

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-chloroanilino)-5-ethyl-1,3-thiazol-4-yl]-8-methoxychromen-2-one?
The IUPAC name of 3-[2-(3-chloroanilino)-5-ethyl-1,3-thiazol-4-yl]-8-methoxychromen-2-one (CID 4523553) is 3-[2-(3-chloroanilino)-5-ethyl-1,3-thiazol-4-yl]-8-methoxychromen-2-one.
What is the SMILES notation for 3-[2-(3-chloroanilino)-5-ethyl-1,3-thiazol-4-yl]-8-methoxychromen-2-one?
The canonical SMILES for 3-[2-(3-chloroanilino)-5-ethyl-1,3-thiazol-4-yl]-8-methoxychromen-2-one is CCc1sc(Nc2cccc(Cl)c2)nc1-c1cc2cccc(OC)c2oc1=O.
What is the InChIKey of 3-[2-(3-chloroanilino)-5-ethyl-1,3-thiazol-4-yl]-8-methoxychromen-2-one?
The InChIKey is XXZSWDKXNMTBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O3S/c1-3-17-18(24-21(28-17)23-14-8-5-7-13(22)11-14)15-10-12-6-4-9-16(26-2)19(12)27-20(15)25/h4-11H,3H2,1-2H3,(H,23,24).
What are the key properties of 3-[2-(3-chloroanilino)-5-ethyl-1,3-thiazol-4-yl]-8-methoxychromen-2-one?
3-[2-(3-chloroanilino)-5-ethyl-1,3-thiazol-4-yl]-8-methoxychromen-2-one has a molecular weight of 412.90 g/mol, XLogP of 5.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-chloroanilino)-5-ethyl-1,3-thiazol-4-yl]-8-methoxychromen-2-one is sourced from PubChem (CID 4523553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).