1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea

C19H20N4O3S2 — CID 47032475

IUPAC1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea
SMILESCc1nc2ccc(NC(=O)NCCS(=O)(=O)N3CCc4ccccc43)cc2s1
InChIInChI=1S/C19H20N4O3S2/c1-13-21-16-7-6-15(12-18(16)27-13)22-19(24)20-9-11-28(25,26)23-10-8-14-4-2-3-5-17(14)23/h2-7,12H,8-11H2,1H3,(H2,20,22,24)
InChIKeyREWDMSMSXSINSQ-UHFFFAOYSA-N
MW416.53 g/mol
LogP3.12
Rot. Bonds5

About 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea

1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea (PubChem CID 47032475) has the molecular formula C19H20N4O3S2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea.

Molecular Properties

Compound Name1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea
PubChem CID47032475
Molecular FormulaC19H20N4O3S2
Molecular Weight416.53 g/mol
Exact Mass416.10
IUPAC Name1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea
SMILESCc1nc2ccc(NC(=O)NCCS(=O)(=O)N3CCc4ccccc43)cc2s1
InChIInChI=1S/C19H20N4O3S2/c1-13-21-16-7-6-15(12-18(16)27-13)22-19(24)20-9-11-28(25,26)23-10-8-14-4-2-3-5-17(14)23/h2-7,12H,8-11H2,1H3,(H2,20,22,24)
InChIKeyREWDMSMSXSINSQ-UHFFFAOYSA-N
XLogP3.12
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea with MolForge

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Related Compounds

1-(2,6-diethylphenyl)-3-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]urea
CID 55696623
3-(2,3-dihydroindol-1-ylsulfonyl)-N-(3,4-dimethylphenyl)propanamide
CID 110343084
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide
CID 4794778
(2R)-N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 51943603
5-(1,3-benzothiazol-2-yl)-N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]thiophene-2-carboxamide
CID 55662733
N-[1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide
CID 55685369
1-(2-methyl-1,3-benzothiazol-6-yl)-3-[2-(3-methylbutoxy)ethyl]urea
CID 86856044
1-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-(2-methyl-1,3-benzothiazol-6-yl)urea
CID 75920789
2-(methanesulfonamido)-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide
CID 55350812
N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]octanamide
CID 55662696
(2S)-N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-(4-hydroxypiperidin-1-yl)-2-phenylacetamide
CID 97184970
1-[2-(2-ethylimidazol-1-yl)ethyl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea
CID 118777639

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea?
The IUPAC name of 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea (CID 47032475) is 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea.
What is the SMILES notation for 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea?
The canonical SMILES for 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea is Cc1nc2ccc(NC(=O)NCCS(=O)(=O)N3CCc4ccccc43)cc2s1.
What is the InChIKey of 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea?
The InChIKey is REWDMSMSXSINSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S2/c1-13-21-16-7-6-15(12-18(16)27-13)22-19(24)20-9-11-28(25,26)23-10-8-14-4-2-3-5-17(14)23/h2-7,12H,8-11H2,1H3,(H2,20,22,24).
What are the key properties of 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea?
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea has a molecular weight of 416.53 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea is sourced from PubChem (CID 47032475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).