4-(2,4-dichlorophenyl)-1-methyl-3-(1,3-thiazol-2-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C16H12Cl2N4OS2 — CID 136640203

IUPAC4-(2,4-dichlorophenyl)-1-methyl-3-(1,3-thiazol-2-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCn1nc(-c2nccs2)c2c1NC(=O)CSC2c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H12Cl2N4OS2/c1-22-15-12(13(21-22)16-19-4-5-24-16)14(25-7-11(23)20-15)9-3-2-8(17)6-10(9)18/h2-6,14H,7H2,1H3,(H,20,23)
InChIKeyRVLDGXCTFDGVNZ-UHFFFAOYSA-N
MW411.34 g/mol
LogP4.63
Rot. Bonds2

About 4-(2,4-dichlorophenyl)-1-methyl-3-(1,3-thiazol-2-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

4-(2,4-dichlorophenyl)-1-methyl-3-(1,3-thiazol-2-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 136640203) has the molecular formula C16H12Cl2N4OS2 and a molecular weight of 411.34 g/mol. Its IUPAC name is 4-(2,4-dichlorophenyl)-1-methyl-3-(1,3-thiazol-2-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name4-(2,4-dichlorophenyl)-1-methyl-3-(1,3-thiazol-2-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID136640203
Molecular FormulaC16H12Cl2N4OS2
Molecular Weight411.34 g/mol
Exact Mass409.98
IUPAC Name4-(2,4-dichlorophenyl)-1-methyl-3-(1,3-thiazol-2-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCn1nc(-c2nccs2)c2c1NC(=O)CSC2c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H12Cl2N4OS2/c1-22-15-12(13(21-22)16-19-4-5-24-16)14(25-7-11(23)20-15)9-3-2-8(17)6-10(9)18/h2-6,14H,7H2,1H3,(H,20,23)
InChIKeyRVLDGXCTFDGVNZ-UHFFFAOYSA-N
XLogP4.63
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.34
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenyl)-1-methyl-3-(1,3-thiazol-2-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 4-(2,4-dichlorophenyl)-1-methyl-3-(1,3-thiazol-2-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 136640203) is 4-(2,4-dichlorophenyl)-1-methyl-3-(1,3-thiazol-2-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 4-(2,4-dichlorophenyl)-1-methyl-3-(1,3-thiazol-2-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 4-(2,4-dichlorophenyl)-1-methyl-3-(1,3-thiazol-2-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is Cn1nc(-c2nccs2)c2c1NC(=O)CSC2c1ccc(Cl)cc1Cl.
What is the InChIKey of 4-(2,4-dichlorophenyl)-1-methyl-3-(1,3-thiazol-2-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is RVLDGXCTFDGVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N4OS2/c1-22-15-12(13(21-22)16-19-4-5-24-16)14(25-7-11(23)20-15)9-3-2-8(17)6-10(9)18/h2-6,14H,7H2,1H3,(H,20,23).
What are the key properties of 4-(2,4-dichlorophenyl)-1-methyl-3-(1,3-thiazol-2-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
4-(2,4-dichlorophenyl)-1-methyl-3-(1,3-thiazol-2-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 411.34 g/mol, XLogP of 4.63, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenyl)-1-methyl-3-(1,3-thiazol-2-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 136640203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).