1-(4-chlorophenyl)-8-(1-methylpyrazol-4-yl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one

C16H14ClN5OS — CID 71709469

IUPAC1-(4-chlorophenyl)-8-(1-methylpyrazol-4-yl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one
SMILESCn1cc(C2SCC(=O)Nc3ncn(-c4ccc(Cl)cc4)c32)cn1
InChIInChI=1S/C16H14ClN5OS/c1-21-7-10(6-19-21)15-14-16(20-13(23)8-24-15)18-9-22(14)12-4-2-11(17)3-5-12/h2-7,9,15H,8H2,1H3,(H,20,23)
InChIKeyUWOBXHHQJNEYLK-UHFFFAOYSA-N
MW359.84 g/mol
LogP3.03
Rot. Bonds2

About 1-(4-chlorophenyl)-8-(1-methylpyrazol-4-yl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one

1-(4-chlorophenyl)-8-(1-methylpyrazol-4-yl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one (PubChem CID 71709469) has the molecular formula C16H14ClN5OS and a molecular weight of 359.84 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-8-(1-methylpyrazol-4-yl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-8-(1-methylpyrazol-4-yl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one
PubChem CID71709469
Molecular FormulaC16H14ClN5OS
Molecular Weight359.84 g/mol
Exact Mass359.06
IUPAC Name1-(4-chlorophenyl)-8-(1-methylpyrazol-4-yl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one
SMILESCn1cc(C2SCC(=O)Nc3ncn(-c4ccc(Cl)cc4)c32)cn1
InChIInChI=1S/C16H14ClN5OS/c1-21-7-10(6-19-21)15-14-16(20-13(23)8-24-15)18-9-22(14)12-4-2-11(17)3-5-12/h2-7,9,15H,8H2,1H3,(H,20,23)
InChIKeyUWOBXHHQJNEYLK-UHFFFAOYSA-N
XLogP3.03
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.84
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-8-(1-methylpyrazol-4-yl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one?
The IUPAC name of 1-(4-chlorophenyl)-8-(1-methylpyrazol-4-yl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one (CID 71709469) is 1-(4-chlorophenyl)-8-(1-methylpyrazol-4-yl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one.
What is the SMILES notation for 1-(4-chlorophenyl)-8-(1-methylpyrazol-4-yl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one?
The canonical SMILES for 1-(4-chlorophenyl)-8-(1-methylpyrazol-4-yl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one is Cn1cc(C2SCC(=O)Nc3ncn(-c4ccc(Cl)cc4)c32)cn1.
What is the InChIKey of 1-(4-chlorophenyl)-8-(1-methylpyrazol-4-yl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one?
The InChIKey is UWOBXHHQJNEYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5OS/c1-21-7-10(6-19-21)15-14-16(20-13(23)8-24-15)18-9-22(14)12-4-2-11(17)3-5-12/h2-7,9,15H,8H2,1H3,(H,20,23).
What are the key properties of 1-(4-chlorophenyl)-8-(1-methylpyrazol-4-yl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one?
1-(4-chlorophenyl)-8-(1-methylpyrazol-4-yl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one has a molecular weight of 359.84 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-8-(1-methylpyrazol-4-yl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one is sourced from PubChem (CID 71709469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).