N-[[4-(1,3-benzothiazol-6-yl)-5-(4-methyl-1,3-thiazol-2-yl)-1H-imidazol-2-yl]methyl]propane-1-sulfonamide

C18H19N5O2S3 — CID 136105756

IUPACN-[[4-(1,3-benzothiazol-6-yl)-5-(4-methyl-1,3-thiazol-2-yl)-1H-imidazol-2-yl]methyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NCC1=NC(=C(N1)C2=NC(=CS2)C)C3=CC4=C(C=C3)N=CS4
InChIInChI=1S/C18H19N5O2S3/c1-3-6-28(24,25)20-8-15-22-16(17(23-15)18-21-11(2)9-26-18)12-4-5-13-14(7-12)27-10-19-13/h4-5,7,9-10,20H,3,6,8H2,1-2H3,(H,22,23)
InChIKeyCDPSGMLFGCBADL-UHFFFAOYSA-N
MW433.60 g/mol
LogP3.10
Rot. Bonds7

About N-[[4-(1,3-benzothiazol-6-yl)-5-(4-methyl-1,3-thiazol-2-yl)-1H-imidazol-2-yl]methyl]propane-1-sulfonamide

N-[[4-(1,3-benzothiazol-6-yl)-5-(4-methyl-1,3-thiazol-2-yl)-1H-imidazol-2-yl]methyl]propane-1-sulfonamide (PubChem CID 136105756) has the molecular formula C18H19N5O2S3 and a molecular weight of 433.60 g/mol. Its IUPAC name is N-[[4-(1,3-benzothiazol-6-yl)-5-(4-methyl-1,3-thiazol-2-yl)-1H-imidazol-2-yl]methyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[[4-(1,3-benzothiazol-6-yl)-5-(4-methyl-1,3-thiazol-2-yl)-1H-imidazol-2-yl]methyl]propane-1-sulfonamide
PubChem CID136105756
Molecular FormulaC18H19N5O2S3
Molecular Weight433.60 g/mol
Exact Mass433.07
IUPAC NameN-[[4-(1,3-benzothiazol-6-yl)-5-(4-methyl-1,3-thiazol-2-yl)-1H-imidazol-2-yl]methyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NCC1=NC(=C(N1)C2=NC(=CS2)C)C3=CC4=C(C=C3)N=CS4
InChIInChI=1S/C18H19N5O2S3/c1-3-6-28(24,25)20-8-15-22-16(17(23-15)18-21-11(2)9-26-18)12-4-5-13-14(7-12)27-10-19-13/h4-5,7,9-10,20H,3,6,8H2,1-2H3,(H,22,23)
InChIKeyCDPSGMLFGCBADL-UHFFFAOYSA-N
XLogP3.10
TPSA165.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity631

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(5S)-5-{4-[(2S)-2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-ylamino)ethyl]phenyl}isothiazolidin-3-one 1,1-dioxide
CID 9549199
5-{4-[(2S)-2-(1H-1,3-benzodiazol-2-yl)-2-(1,3-benzothiazol-2-ylamino)ethyl]phenyl}-1$l^{6},2-thiazolidine-1,1,3-trione
CID 23646681
1-((4-phenyl-1H-imidazol-2-yl)methyl)-3-(6-(methylsulfonyl)benzo[d]thiazol-2-yl)urea
CID 23627029
N-isopropyl-6-(4-phenyl-1H-imidazol-5-yl)benzo[d]thiazol-2-amine
CID 44448075
6-(4-(2-fluorophenyl)-1H-imidazol-5-yl)-N-isopropylbenzo[d]thiazol-2-amine
CID 44448085
N-(R)-sec-butyl-6-(4-(2-fluorophenyl)-1H-imidazol-5-yl)benzo[d]thiazol-2-amine
CID 44448091
2-butylsulfinyl-4-(2-methyl-1H-imidazol-5-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
CID 118051872
1-[[4-(1,3-benzothiazol-6-yl)-5-(4-methyl-1,3-thiazol-2-yl)-1H-imidazol-2-yl]methyl]-3-ethylurea
CID 135421299
6-[2-methyl-5-(4-methyl-1,3-thiazol-2-yl)-1H-imidazol-4-yl]-1,3-benzothiazole
CID 135442620
3-[[4-(1,3-benzothiazol-6-yl)-5-(4-methyl-1,3-thiazol-2-yl)-1H-imidazol-2-yl]methyl]-1,3-oxazolidin-2-one
CID 135442675
methyl N-[[4-(1,3-benzothiazol-6-yl)-5-(4-methyl-1,3-thiazol-2-yl)-1H-imidazol-2-yl]methyl]carbamate
CID 135476526
6-[5-(4-methyl-1,3-thiazol-2-yl)-2-(oxan-4-yl)-1H-imidazol-4-yl]-1,3-benzothiazole
CID 135489172

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,3-benzothiazol-6-yl)-5-(4-methyl-1,3-thiazol-2-yl)-1H-imidazol-2-yl]methyl]propane-1-sulfonamide?
The IUPAC name of N-[[4-(1,3-benzothiazol-6-yl)-5-(4-methyl-1,3-thiazol-2-yl)-1H-imidazol-2-yl]methyl]propane-1-sulfonamide (CID 136105756) is N-[[4-(1,3-benzothiazol-6-yl)-5-(4-methyl-1,3-thiazol-2-yl)-1H-imidazol-2-yl]methyl]propane-1-sulfonamide.
What is the SMILES notation for N-[[4-(1,3-benzothiazol-6-yl)-5-(4-methyl-1,3-thiazol-2-yl)-1H-imidazol-2-yl]methyl]propane-1-sulfonamide?
The canonical SMILES for N-[[4-(1,3-benzothiazol-6-yl)-5-(4-methyl-1,3-thiazol-2-yl)-1H-imidazol-2-yl]methyl]propane-1-sulfonamide is CCCS(=O)(=O)NCC1=NC(=C(N1)C2=NC(=CS2)C)C3=CC4=C(C=C3)N=CS4.
What is the InChIKey of N-[[4-(1,3-benzothiazol-6-yl)-5-(4-methyl-1,3-thiazol-2-yl)-1H-imidazol-2-yl]methyl]propane-1-sulfonamide?
The InChIKey is CDPSGMLFGCBADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2S3/c1-3-6-28(24,25)20-8-15-22-16(17(23-15)18-21-11(2)9-26-18)12-4-5-13-14(7-12)27-10-19-13/h4-5,7,9-10,20H,3,6,8H2,1-2H3,(H,22,23).
What are the key properties of N-[[4-(1,3-benzothiazol-6-yl)-5-(4-methyl-1,3-thiazol-2-yl)-1H-imidazol-2-yl]methyl]propane-1-sulfonamide?
N-[[4-(1,3-benzothiazol-6-yl)-5-(4-methyl-1,3-thiazol-2-yl)-1H-imidazol-2-yl]methyl]propane-1-sulfonamide has a molecular weight of 433.60 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,3-benzothiazol-6-yl)-5-(4-methyl-1,3-thiazol-2-yl)-1H-imidazol-2-yl]methyl]propane-1-sulfonamide is sourced from PubChem (CID 136105756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).