3-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one

C22H18ClN3O4S — CID 41074352

IUPAC3-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one
SMILESCOc1ccc(Cl)c2sc(N3CCN(C(=O)c4cc5ccccc5oc4=O)CC3)nc12
InChIInChI=1S/C22H18ClN3O4S/c1-29-17-7-6-15(23)19-18(17)24-22(31-19)26-10-8-25(9-11-26)20(27)14-12-13-4-2-3-5-16(13)30-21(14)28/h2-7,12H,8-11H2,1H3
InChIKeyRWOCYOGHDQDYTM-UHFFFAOYSA-N
MW455.92 g/mol
LogP4.03
Rot. Bonds3

About 3-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one

3-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one (PubChem CID 41074352) has the molecular formula C22H18ClN3O4S and a molecular weight of 455.92 g/mol. Its IUPAC name is 3-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one.

Molecular Properties

Compound Name3-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one
PubChem CID41074352
Molecular FormulaC22H18ClN3O4S
Molecular Weight455.92 g/mol
Exact Mass455.07
IUPAC Name3-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one
SMILESCOc1ccc(Cl)c2sc(N3CCN(C(=O)c4cc5ccccc5oc4=O)CC3)nc12
InChIInChI=1S/C22H18ClN3O4S/c1-29-17-7-6-15(23)19-18(17)24-22(31-19)26-10-8-25(9-11-26)20(27)14-12-13-4-2-3-5-16(13)30-21(14)28/h2-7,12H,8-11H2,1H3
InChIKeyRWOCYOGHDQDYTM-UHFFFAOYSA-N
XLogP4.03
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.92
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one
CID 41116826
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide
CID 7590071
3-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one
CID 7577702
N'-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-oxochromene-3-carbohydrazide
CID 7590156
[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methoxy-1-methylpyrazol-4-yl)methanone
CID 43994856
3-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one
CID 25319394
1-[4-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]ethanone
CID 18580616
3-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one
CID 41115293
[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 18580621
N-benzyl-4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carboxamide
CID 121081265
[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 41074414
[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 25284725

Frequently Asked Questions

What is the IUPAC name of 3-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one?
The IUPAC name of 3-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one (CID 41074352) is 3-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one.
What is the SMILES notation for 3-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one?
The canonical SMILES for 3-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one is COc1ccc(Cl)c2sc(N3CCN(C(=O)c4cc5ccccc5oc4=O)CC3)nc12.
What is the InChIKey of 3-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one?
The InChIKey is RWOCYOGHDQDYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O4S/c1-29-17-7-6-15(23)19-18(17)24-22(31-19)26-10-8-25(9-11-26)20(27)14-12-13-4-2-3-5-16(13)30-21(14)28/h2-7,12H,8-11H2,1H3.
What are the key properties of 3-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one?
3-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one has a molecular weight of 455.92 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one is sourced from PubChem (CID 41074352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).