N-[3-(ethylcarbamoylcarbamoyl)thiolan-2-yl]-2,3-dihydro-1,3-benzothiazole-2-carboxamide

C16H20N4O3S2 — CID 123729004

IUPACN-[3-(ethylcarbamoylcarbamoyl)thiolan-2-yl]-2,3-dihydro-1,3-benzothiazole-2-carboxamide
SMILESCCNC(=O)NC(=O)C1CCSC1NC(=O)C1Nc2ccccc2S1
InChIInChI=1S/C16H20N4O3S2/c1-2-17-16(23)20-12(21)9-7-8-24-14(9)19-13(22)15-18-10-5-3-4-6-11(10)25-15/h3-6,9,14-15,18H,2,7-8H2,1H3,(H,19,22)(H2,17,20,21,23)
InChIKeyLBPWMPSBLNKDSD-UHFFFAOYSA-N
MW380.50 g/mol
LogP1.57
Rot. Bonds4

About N-[3-(ethylcarbamoylcarbamoyl)thiolan-2-yl]-2,3-dihydro-1,3-benzothiazole-2-carboxamide

N-[3-(ethylcarbamoylcarbamoyl)thiolan-2-yl]-2,3-dihydro-1,3-benzothiazole-2-carboxamide (PubChem CID 123729004) has the molecular formula C16H20N4O3S2 and a molecular weight of 380.50 g/mol. Its IUPAC name is N-[3-(ethylcarbamoylcarbamoyl)thiolan-2-yl]-2,3-dihydro-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(ethylcarbamoylcarbamoyl)thiolan-2-yl]-2,3-dihydro-1,3-benzothiazole-2-carboxamide
PubChem CID123729004
Molecular FormulaC16H20N4O3S2
Molecular Weight380.50 g/mol
Exact Mass380.10
IUPAC NameN-[3-(ethylcarbamoylcarbamoyl)thiolan-2-yl]-2,3-dihydro-1,3-benzothiazole-2-carboxamide
SMILESCCNC(=O)NC(=O)C1CCSC1NC(=O)C1Nc2ccccc2S1
InChIInChI=1S/C16H20N4O3S2/c1-2-17-16(23)20-12(21)9-7-8-24-14(9)19-13(22)15-18-10-5-3-4-6-11(10)25-15/h3-6,9,14-15,18H,2,7-8H2,1H3,(H,19,22)(H2,17,20,21,23)
InChIKeyLBPWMPSBLNKDSD-UHFFFAOYSA-N
XLogP1.57
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 51.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(butanoylcarbamoyl)thiolan-2-yl]-2,3-dihydro-1,3-benzothiazole-2-carboxamide
CID 123599404
2-(2-ethoxyethoxy)ethyl N-[2-(2,3-dihydro-1,3-benzothiazole-2-carbonylamino)thiolane-3-carbonyl]carbamate
CID 123249845
ethyl N-[2-[3-(2,3-dihydro-1,3-benzothiazol-2-yl)prop-2-enoylamino]thiolane-3-carbonyl]carbamate
CID 123986344
ethyl N-[2-(2,3-dihydro-1,3-benzothiazole-2-carbonylamino)-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene-3-carbonyl]carbamate
CID 123736807
ethyl N-[2-[[2-(difluoromethyl)-1,2,3,4-tetrahydroquinoline-4-carbonyl]amino]thiolane-3-carbonyl]carbamate
CID 123976454
1-(2,3-dihydro-1,3-benzothiazol-2-yl)-2,2-dimethylpropan-1-one
CID 140594652
2-phenylmethoxyethyl N-[2-(2,3-dihydro-1,3-benzothiazole-2-carbonylamino)-2,5-dihydrothiophene-3-carbonyl]carbamate
CID 121467067
cyclohexyl 2-(2,3-dihydro-1,3-benzothiazole-2-carbonylamino)-2,5-dihydrothiophene-3-carboxylate
CID 121467169
N-[5-(2,4-dimethylphenyl)-1,3,4-oxadiazolidin-2-yl]-2,3-dihydro-1,3-benzothiazole-2-carboxamide
CID 130473452
N-[3-(2-oxoimidazolidine-1-carbonyl)-2,5-dihydrothiophen-2-yl]-2,3-dihydro-1,3-benzothiazole-2-carboxamide
CID 121467098
ethyl N-[2-[(5-methyl-2,3-dihydro-1-benzothiophene-2-carbonyl)amino]thiolane-3-carbonyl]carbamate
CID 123238565
bis(2,3-dihydro-1,3-benzothiazol-2-yl)methanethione
CID 175478062

Frequently Asked Questions

What is the IUPAC name of N-[3-(ethylcarbamoylcarbamoyl)thiolan-2-yl]-2,3-dihydro-1,3-benzothiazole-2-carboxamide?
The IUPAC name of N-[3-(ethylcarbamoylcarbamoyl)thiolan-2-yl]-2,3-dihydro-1,3-benzothiazole-2-carboxamide (CID 123729004) is N-[3-(ethylcarbamoylcarbamoyl)thiolan-2-yl]-2,3-dihydro-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for N-[3-(ethylcarbamoylcarbamoyl)thiolan-2-yl]-2,3-dihydro-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for N-[3-(ethylcarbamoylcarbamoyl)thiolan-2-yl]-2,3-dihydro-1,3-benzothiazole-2-carboxamide is CCNC(=O)NC(=O)C1CCSC1NC(=O)C1Nc2ccccc2S1.
What is the InChIKey of N-[3-(ethylcarbamoylcarbamoyl)thiolan-2-yl]-2,3-dihydro-1,3-benzothiazole-2-carboxamide?
The InChIKey is LBPWMPSBLNKDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S2/c1-2-17-16(23)20-12(21)9-7-8-24-14(9)19-13(22)15-18-10-5-3-4-6-11(10)25-15/h3-6,9,14-15,18H,2,7-8H2,1H3,(H,19,22)(H2,17,20,21,23).
What are the key properties of N-[3-(ethylcarbamoylcarbamoyl)thiolan-2-yl]-2,3-dihydro-1,3-benzothiazole-2-carboxamide?
N-[3-(ethylcarbamoylcarbamoyl)thiolan-2-yl]-2,3-dihydro-1,3-benzothiazole-2-carboxamide has a molecular weight of 380.50 g/mol, XLogP of 1.57, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(ethylcarbamoylcarbamoyl)thiolan-2-yl]-2,3-dihydro-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 123729004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).