1-(4-chlorophenyl)-3-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]thiourea

C20H14ClN3O3S2 — CID 91937715

IUPAC1-(4-chlorophenyl)-3-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]thiourea
SMILESCOc1cccc2cc(-c3csc(NC(=S)Nc4ccc(Cl)cc4)n3)c(=O)oc12
InChIInChI=1S/C20H14ClN3O3S2/c1-26-16-4-2-3-11-9-14(18(25)27-17(11)16)15-10-29-20(23-15)24-19(28)22-13-7-5-12(21)6-8-13/h2-10H,1H3,(H2,22,23,24,28)
InChIKeyRNSZITFEDCYKMN-UHFFFAOYSA-N
MW443.94 g/mol
LogP5.39
Rot. Bonds4

About 1-(4-chlorophenyl)-3-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]thiourea

1-(4-chlorophenyl)-3-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]thiourea (PubChem CID 91937715) has the molecular formula C20H14ClN3O3S2 and a molecular weight of 443.94 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]thiourea
PubChem CID91937715
Molecular FormulaC20H14ClN3O3S2
Molecular Weight443.94 g/mol
Exact Mass443.02
IUPAC Name1-(4-chlorophenyl)-3-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]thiourea
SMILESCOc1cccc2cc(-c3csc(NC(=S)Nc4ccc(Cl)cc4)n3)c(=O)oc12
InChIInChI=1S/C20H14ClN3O3S2/c1-26-16-4-2-3-11-9-14(18(25)27-17(11)16)15-10-29-20(23-15)24-19(28)22-13-7-5-12(21)6-8-13/h2-10H,1H3,(H2,22,23,24,28)
InChIKeyRNSZITFEDCYKMN-UHFFFAOYSA-N
XLogP5.39
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.94
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]thiourea (CID 91937715) is 1-(4-chlorophenyl)-3-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]thiourea is COc1cccc2cc(-c3csc(NC(=S)Nc4ccc(Cl)cc4)n3)c(=O)oc12.
What is the InChIKey of 1-(4-chlorophenyl)-3-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]thiourea?
The InChIKey is RNSZITFEDCYKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O3S2/c1-26-16-4-2-3-11-9-14(18(25)27-17(11)16)15-10-29-20(23-15)24-19(28)22-13-7-5-12(21)6-8-13/h2-10H,1H3,(H2,22,23,24,28).
What are the key properties of 1-(4-chlorophenyl)-3-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]thiourea?
1-(4-chlorophenyl)-3-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]thiourea has a molecular weight of 443.94 g/mol, XLogP of 5.39, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]thiourea is sourced from PubChem (CID 91937715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).