2-[7-[cyclohexylmethyl(methyl)amino]-2-oxochromen-3-yl]-1,3-benzothiazole-6-sulfinate

C24H23N2O4S2- — CID 170182352

IUPAC2-[7-[cyclohexylmethyl(methyl)amino]-2-oxochromen-3-yl]-1,3-benzothiazole-6-sulfinate
SMILESCN(CC1CCCCC1)c1ccc2cc(-c3nc4ccc(S(=O)[O-])cc4s3)c(=O)oc2c1
InChIInChI=1S/C24H24N2O4S2/c1-26(14-15-5-3-2-4-6-15)17-8-7-16-11-19(24(27)30-21(16)12-17)23-25-20-10-9-18(32(28)29)13-22(20)31-23/h7-13,15H,2-6,14H2,1H3,(H,28,29)/p-1
InChIKeySPCHPYCGOVOOKJ-UHFFFAOYSA-M
MW467.59 g/mol
LogP5.32
Rot. Bonds5

About 2-[7-[cyclohexylmethyl(methyl)amino]-2-oxochromen-3-yl]-1,3-benzothiazole-6-sulfinate

2-[7-[cyclohexylmethyl(methyl)amino]-2-oxochromen-3-yl]-1,3-benzothiazole-6-sulfinate (PubChem CID 170182352) has the molecular formula C24H23N2O4S2- and a molecular weight of 467.59 g/mol. Its IUPAC name is 2-[7-[cyclohexylmethyl(methyl)amino]-2-oxochromen-3-yl]-1,3-benzothiazole-6-sulfinate.

Molecular Properties

Compound Name2-[7-[cyclohexylmethyl(methyl)amino]-2-oxochromen-3-yl]-1,3-benzothiazole-6-sulfinate
PubChem CID170182352
Molecular FormulaC24H23N2O4S2-
Molecular Weight467.59 g/mol
Exact Mass467.11
IUPAC Name2-[7-[cyclohexylmethyl(methyl)amino]-2-oxochromen-3-yl]-1,3-benzothiazole-6-sulfinate
SMILESCN(CC1CCCCC1)c1ccc2cc(-c3nc4ccc(S(=O)[O-])cc4s3)c(=O)oc2c1
InChIInChI=1S/C24H24N2O4S2/c1-26(14-15-5-3-2-4-6-15)17-8-7-16-11-19(24(27)30-21(16)12-17)23-25-20-10-9-18(32(28)29)13-22(20)31-23/h7-13,15H,2-6,14H2,1H3,(H,28,29)/p-1
InChIKeySPCHPYCGOVOOKJ-UHFFFAOYSA-M
XLogP5.32
TPSA86.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.59
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[cyclohexylmethyl(methyl)amino]-2-oxochromen-3-yl]-1,3-benzothiazole-6-sulfinate?
The IUPAC name of 2-[7-[cyclohexylmethyl(methyl)amino]-2-oxochromen-3-yl]-1,3-benzothiazole-6-sulfinate (CID 170182352) is 2-[7-[cyclohexylmethyl(methyl)amino]-2-oxochromen-3-yl]-1,3-benzothiazole-6-sulfinate.
What is the SMILES notation for 2-[7-[cyclohexylmethyl(methyl)amino]-2-oxochromen-3-yl]-1,3-benzothiazole-6-sulfinate?
The canonical SMILES for 2-[7-[cyclohexylmethyl(methyl)amino]-2-oxochromen-3-yl]-1,3-benzothiazole-6-sulfinate is CN(CC1CCCCC1)c1ccc2cc(-c3nc4ccc(S(=O)[O-])cc4s3)c(=O)oc2c1.
What is the InChIKey of 2-[7-[cyclohexylmethyl(methyl)amino]-2-oxochromen-3-yl]-1,3-benzothiazole-6-sulfinate?
The InChIKey is SPCHPYCGOVOOKJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H24N2O4S2/c1-26(14-15-5-3-2-4-6-15)17-8-7-16-11-19(24(27)30-21(16)12-17)23-25-20-10-9-18(32(28)29)13-22(20)31-23/h7-13,15H,2-6,14H2,1H3,(H,28,29)/p-1.
What are the key properties of 2-[7-[cyclohexylmethyl(methyl)amino]-2-oxochromen-3-yl]-1,3-benzothiazole-6-sulfinate?
2-[7-[cyclohexylmethyl(methyl)amino]-2-oxochromen-3-yl]-1,3-benzothiazole-6-sulfinate has a molecular weight of 467.59 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[cyclohexylmethyl(methyl)amino]-2-oxochromen-3-yl]-1,3-benzothiazole-6-sulfinate is sourced from PubChem (CID 170182352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).