N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide

C22H21N3O3S — CID 7507255

IUPACN-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide
SMILESCc1ccc2nc(N(CCN(C)C)C(=O)c3cc4ccccc4oc3=O)sc2c1
InChIInChI=1S/C22H21N3O3S/c1-14-8-9-17-19(12-14)29-22(23-17)25(11-10-24(2)3)20(26)16-13-15-6-4-5-7-18(15)28-21(16)27/h4-9,12-13H,10-11H2,1-3H3
InChIKeyHMMNUSBKBPBSJG-UHFFFAOYSA-N
MW407.50 g/mol
LogP3.92
Rot. Bonds5

About N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide

N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide (PubChem CID 7507255) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide
PubChem CID7507255
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC NameN-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide
SMILESCc1ccc2nc(N(CCN(C)C)C(=O)c3cc4ccccc4oc3=O)sc2c1
InChIInChI=1S/C22H21N3O3S/c1-14-8-9-17-19(12-14)29-22(23-17)25(11-10-24(2)3)20(26)16-13-15-6-4-5-7-18(15)28-21(16)27/h4-9,12-13H,10-11H2,1-3H3
InChIKeyHMMNUSBKBPBSJG-UHFFFAOYSA-N
XLogP3.92
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.92
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

Coumarin 6
CID 100334
1-[6-(2-Methoxyphenyl)-1,3-benzothiazol-2-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea
CID 71655730
Bcr-Abl Inhibitor 9b
CID 71655598
1-[6-(2-Ethoxyphenyl)-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea
CID 71655731
1-[6-(2-Ethoxyphenyl)-1,3-benzothiazol-2-yl]-3-(2-piperazin-1-ylethyl)urea
CID 71655734
3-(7-methylimidazo[2,1-b][1,3]benzothiazol-2-yl)-2H-chromen-2-one
CID 767334
N-(6-methyl-1,3-benzothiazol-2-yl)-3-(2-oxochromen-3-yl)benzamide
CID 2238995
N-(1,3-benzothiazol-2-yl)-2-methoxy-N-[2-(1-methyl-2-pyrrolidinyl)ethyl]benzamide
CID 3229425
N-(3-(dimethylamino)propyl)-N-(4-fluorobenzo[d]thiazol-2-yl)-2-oxo-2H-chromene-3-carboxamide hydrochloride
CID 12006005
N-(3-(dimethylamino)propyl)-N-(6-methylbenzo[d]thiazol-2-yl)-2-oxo-2H-chromene-3-carboxamide hydrochloride
CID 12006025
N-[(2-ethoxyphenyl)methyl]-2-(4-methylpiperidin-1-yl)-1,3-benzothiazole-6-carboxamide
CID 16011389
1-Ethyl-3-[6-(2-propoxyphenyl)-1,3-benzothiazol-2-yl]urea
CID 71655600

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide (CID 7507255) is N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide is Cc1ccc2nc(N(CCN(C)C)C(=O)c3cc4ccccc4oc3=O)sc2c1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide?
The InChIKey is HMMNUSBKBPBSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-14-8-9-17-19(12-14)29-22(23-17)25(11-10-24(2)3)20(26)16-13-15-6-4-5-7-18(15)28-21(16)27/h4-9,12-13H,10-11H2,1-3H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide?
N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide has a molecular weight of 407.50 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide is sourced from PubChem (CID 7507255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).