3-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one

C21H16ClN3O3S — CID 41115293

IUPAC3-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one
SMILESO=C(c1cc2ccccc2oc1=O)N1CCN(c2nc3ccc(Cl)cc3s2)CC1
InChIInChI=1S/C21H16ClN3O3S/c22-14-5-6-16-18(12-14)29-21(23-16)25-9-7-24(8-10-25)19(26)15-11-13-3-1-2-4-17(13)28-20(15)27/h1-6,11-12H,7-10H2
InChIKeyXRKFMOJRYBFIPT-UHFFFAOYSA-N
MW425.90 g/mol
LogP4.02
Rot. Bonds2

About 3-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one

3-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one (PubChem CID 41115293) has the molecular formula C21H16ClN3O3S and a molecular weight of 425.90 g/mol. Its IUPAC name is 3-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one.

Molecular Properties

Compound Name3-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one
PubChem CID41115293
Molecular FormulaC21H16ClN3O3S
Molecular Weight425.90 g/mol
Exact Mass425.06
IUPAC Name3-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one
SMILESO=C(c1cc2ccccc2oc1=O)N1CCN(c2nc3ccc(Cl)cc3s2)CC1
InChIInChI=1S/C21H16ClN3O3S/c22-14-5-6-16-18(12-14)29-21(23-16)25-9-7-24(8-10-25)19(26)15-11-13-3-1-2-4-17(13)28-20(15)27/h1-6,11-12H,7-10H2
InChIKeyXRKFMOJRYBFIPT-UHFFFAOYSA-N
XLogP4.02
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.90
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one
CID 25320022
3-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one
CID 7577702
3-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one
CID 25319394
3-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one
CID 41116826
[4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-phenylmethanone
CID 41115263
3-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one
CID 41074352
(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 2-oxochromene-3-carboxylate
CID 8611372
(5-bromofuran-2-yl)-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 43982259
3-[4-(2-oxochromene-3-carbonyl)-1,4-diazepane-1-carbonyl]chromen-2-one
CID 1224770
N-(6-chloro-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide
CID 1144036
(2,4-dichlorophenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539124
[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,4-dichlorophenyl)methanone
CID 41115533

Frequently Asked Questions

What is the IUPAC name of 3-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one?
The IUPAC name of 3-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one (CID 41115293) is 3-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one.
What is the SMILES notation for 3-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one?
The canonical SMILES for 3-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one is O=C(c1cc2ccccc2oc1=O)N1CCN(c2nc3ccc(Cl)cc3s2)CC1.
What is the InChIKey of 3-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one?
The InChIKey is XRKFMOJRYBFIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O3S/c22-14-5-6-16-18(12-14)29-21(23-16)25-9-7-24(8-10-25)19(26)15-11-13-3-1-2-4-17(13)28-20(15)27/h1-6,11-12H,7-10H2.
What are the key properties of 3-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one?
3-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one has a molecular weight of 425.90 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one is sourced from PubChem (CID 41115293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).