[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxo-6,7-dihydrochromen-7-yl] piperazine-1-carboxylate

C21H18ClN3O4S — CID 118181781

IUPAC[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxo-6,7-dihydrochromen-7-yl] piperazine-1-carboxylate
SMILESO=C(OC1C=c2oc(=O)c(-c3nc4c(Cl)cccc4s3)cc2=CC1)N1CCNCC1
InChIInChI=1S/C21H18ClN3O4S/c22-15-2-1-3-17-18(15)24-19(30-17)14-10-12-4-5-13(11-16(12)29-20(14)26)28-21(27)25-8-6-23-7-9-25/h1-4,10-11,13,23H,5-9H2
InChIKeyFKWQEZJKZSKFKW-UHFFFAOYSA-N
MW443.91 g/mol
LogP1.95
Rot. Bonds2

About [3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxo-6,7-dihydrochromen-7-yl] piperazine-1-carboxylate

[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxo-6,7-dihydrochromen-7-yl] piperazine-1-carboxylate (PubChem CID 118181781) has the molecular formula C21H18ClN3O4S and a molecular weight of 443.91 g/mol. Its IUPAC name is [3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxo-6,7-dihydrochromen-7-yl] piperazine-1-carboxylate.

Molecular Properties

Compound Name[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxo-6,7-dihydrochromen-7-yl] piperazine-1-carboxylate
PubChem CID118181781
Molecular FormulaC21H18ClN3O4S
Molecular Weight443.91 g/mol
Exact Mass443.07
IUPAC Name[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxo-6,7-dihydrochromen-7-yl] piperazine-1-carboxylate
SMILESO=C(OC1C=c2oc(=O)c(-c3nc4c(Cl)cccc4s3)cc2=CC1)N1CCNCC1
InChIInChI=1S/C21H18ClN3O4S/c22-15-2-1-3-17-18(15)24-19(30-17)14-10-12-4-5-13(11-16(12)29-20(14)26)28-21(27)25-8-6-23-7-9-25/h1-4,10-11,13,23H,5-9H2
InChIKeyFKWQEZJKZSKFKW-UHFFFAOYSA-N
XLogP1.95
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.91
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxo-6,7-dihydrochromen-7-yl] piperazine-1-carboxylate?
The IUPAC name of [3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxo-6,7-dihydrochromen-7-yl] piperazine-1-carboxylate (CID 118181781) is [3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxo-6,7-dihydrochromen-7-yl] piperazine-1-carboxylate.
What is the SMILES notation for [3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxo-6,7-dihydrochromen-7-yl] piperazine-1-carboxylate?
The canonical SMILES for [3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxo-6,7-dihydrochromen-7-yl] piperazine-1-carboxylate is O=C(OC1C=c2oc(=O)c(-c3nc4c(Cl)cccc4s3)cc2=CC1)N1CCNCC1.
What is the InChIKey of [3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxo-6,7-dihydrochromen-7-yl] piperazine-1-carboxylate?
The InChIKey is FKWQEZJKZSKFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O4S/c22-15-2-1-3-17-18(15)24-19(30-17)14-10-12-4-5-13(11-16(12)29-20(14)26)28-21(27)25-8-6-23-7-9-25/h1-4,10-11,13,23H,5-9H2.
What are the key properties of [3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxo-6,7-dihydrochromen-7-yl] piperazine-1-carboxylate?
[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxo-6,7-dihydrochromen-7-yl] piperazine-1-carboxylate has a molecular weight of 443.91 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxo-6,7-dihydrochromen-7-yl] piperazine-1-carboxylate is sourced from PubChem (CID 118181781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).