2-[7-(diethylamino)-2-oxochromen-3-yl]-N-(3-methoxypropyl)-1,3-benzothiazole-6-sulfonamide

C24H27N3O5S2 — CID 15538581

IUPAC2-[7-(diethylamino)-2-oxochromen-3-yl]-N-(3-methoxypropyl)-1,3-benzothiazole-6-sulfonamide
SMILESCCN(CC)c1ccc2cc(-c3nc4ccc(S(=O)(=O)NCCCOC)cc4s3)c(=O)oc2c1
InChIInChI=1S/C24H27N3O5S2/c1-4-27(5-2)17-8-7-16-13-19(24(28)32-21(16)14-17)23-26-20-10-9-18(15-22(20)33-23)34(29,30)25-11-6-12-31-3/h7-10,13-15,25H,4-6,11-12H2,1-3H3
InChIKeyTWIWAIFIWQKSTM-UHFFFAOYSA-N
MW501.63 g/mol
LogP4.23
Rot. Bonds10

About 2-[7-(diethylamino)-2-oxochromen-3-yl]-N-(3-methoxypropyl)-1,3-benzothiazole-6-sulfonamide

2-[7-(diethylamino)-2-oxochromen-3-yl]-N-(3-methoxypropyl)-1,3-benzothiazole-6-sulfonamide (PubChem CID 15538581) has the molecular formula C24H27N3O5S2 and a molecular weight of 501.63 g/mol. Its IUPAC name is 2-[7-(diethylamino)-2-oxochromen-3-yl]-N-(3-methoxypropyl)-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound Name2-[7-(diethylamino)-2-oxochromen-3-yl]-N-(3-methoxypropyl)-1,3-benzothiazole-6-sulfonamide
PubChem CID15538581
Molecular FormulaC24H27N3O5S2
Molecular Weight501.63 g/mol
Exact Mass501.14
IUPAC Name2-[7-(diethylamino)-2-oxochromen-3-yl]-N-(3-methoxypropyl)-1,3-benzothiazole-6-sulfonamide
SMILESCCN(CC)c1ccc2cc(-c3nc4ccc(S(=O)(=O)NCCCOC)cc4s3)c(=O)oc2c1
InChIInChI=1S/C24H27N3O5S2/c1-4-27(5-2)17-8-7-16-13-19(24(28)32-21(16)14-17)23-26-20-10-9-18(15-22(20)33-23)34(29,30)25-11-6-12-31-3/h7-10,13-15,25H,4-6,11-12H2,1-3H3
InChIKeyTWIWAIFIWQKSTM-UHFFFAOYSA-N
XLogP4.23
TPSA101.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.63
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(5-butyl-1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one
CID 22088884
7-(diethylamino)-3-(5-methyl-1,3,4-thiadiazol-2-yl)chromen-2-one
CID 10519425
2-[butyl-[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-6-yl]sulfanyl]amino]ethyl 2-methylprop-2-enoate
CID 171502572
2-[7-(diethylamino)-2-oxochromen-3-yl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-sulfonamide
CID 101459729
bis(3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one);iridium;(Z)-pent-2-ene-2,4-diol
CID 11636602
7-(diethylamino)-3-(7-methylbenzo[e][1,3]benzothiazol-2-yl)chromen-2-one
CID 58927036
3-(1,3-benzothiazol-2-yl)-7-[ethenyl(ethyl)amino]chromen-2-one
CID 58895602
2-[7-(diethylamino)-2-oxochromen-3-yl]-3H-benzimidazole-5-sulfonic acid
CID 137458930
sodium 2-[7-(diethylamino)-2-oxochromen-3-yl]-4-oxo-3H-quinazoline-6-sulfonate
CID 135777631
3-ethyl-N-(3-methoxypropyl)-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 71683958
7-(diethylamino)-3-[4-ethenyl-5-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]chromen-2-one
CID 88884676
3-(1,3-benzothiazol-2-yl)-7-(pentylamino)chromen-2-one
CID 162774158

Frequently Asked Questions

What is the IUPAC name of 2-[7-(diethylamino)-2-oxochromen-3-yl]-N-(3-methoxypropyl)-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of 2-[7-(diethylamino)-2-oxochromen-3-yl]-N-(3-methoxypropyl)-1,3-benzothiazole-6-sulfonamide (CID 15538581) is 2-[7-(diethylamino)-2-oxochromen-3-yl]-N-(3-methoxypropyl)-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for 2-[7-(diethylamino)-2-oxochromen-3-yl]-N-(3-methoxypropyl)-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for 2-[7-(diethylamino)-2-oxochromen-3-yl]-N-(3-methoxypropyl)-1,3-benzothiazole-6-sulfonamide is CCN(CC)c1ccc2cc(-c3nc4ccc(S(=O)(=O)NCCCOC)cc4s3)c(=O)oc2c1.
What is the InChIKey of 2-[7-(diethylamino)-2-oxochromen-3-yl]-N-(3-methoxypropyl)-1,3-benzothiazole-6-sulfonamide?
The InChIKey is TWIWAIFIWQKSTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O5S2/c1-4-27(5-2)17-8-7-16-13-19(24(28)32-21(16)14-17)23-26-20-10-9-18(15-22(20)33-23)34(29,30)25-11-6-12-31-3/h7-10,13-15,25H,4-6,11-12H2,1-3H3.
What are the key properties of 2-[7-(diethylamino)-2-oxochromen-3-yl]-N-(3-methoxypropyl)-1,3-benzothiazole-6-sulfonamide?
2-[7-(diethylamino)-2-oxochromen-3-yl]-N-(3-methoxypropyl)-1,3-benzothiazole-6-sulfonamide has a molecular weight of 501.63 g/mol, XLogP of 4.23, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(diethylamino)-2-oxochromen-3-yl]-N-(3-methoxypropyl)-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 15538581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).