1-(5-chloro-2-methyl-1,3-benzothiazol-6-yl)-3-[(2S)-1-hydroxy-4-methoxybutan-2-yl]urea

C14H18ClN3O3S — CID 129359140

IUPAC1-(5-chloro-2-methyl-1,3-benzothiazol-6-yl)-3-[(2S)-1-hydroxy-4-methoxybutan-2-yl]urea
SMILESCOCC[C@@H](CO)NC(=O)Nc1cc2sc(C)nc2cc1Cl
InChIInChI=1S/C14H18ClN3O3S/c1-8-16-12-5-10(15)11(6-13(12)22-8)18-14(20)17-9(7-19)3-4-21-2/h5-6,9,19H,3-4,7H2,1-2H3,(H2,17,18,20)/t9-/m0/s1
InChIKeyJTUYGTATIDJWEF-VIFPVBQESA-N
MW343.84 g/mol
LogP2.78
Rot. Bonds6

About 1-(5-chloro-2-methyl-1,3-benzothiazol-6-yl)-3-[(2S)-1-hydroxy-4-methoxybutan-2-yl]urea

1-(5-chloro-2-methyl-1,3-benzothiazol-6-yl)-3-[(2S)-1-hydroxy-4-methoxybutan-2-yl]urea (PubChem CID 129359140) has the molecular formula C14H18ClN3O3S and a molecular weight of 343.84 g/mol. Its IUPAC name is 1-(5-chloro-2-methyl-1,3-benzothiazol-6-yl)-3-[(2S)-1-hydroxy-4-methoxybutan-2-yl]urea.

Molecular Properties

Compound Name1-(5-chloro-2-methyl-1,3-benzothiazol-6-yl)-3-[(2S)-1-hydroxy-4-methoxybutan-2-yl]urea
PubChem CID129359140
Molecular FormulaC14H18ClN3O3S
Molecular Weight343.84 g/mol
Exact Mass343.08
IUPAC Name1-(5-chloro-2-methyl-1,3-benzothiazol-6-yl)-3-[(2S)-1-hydroxy-4-methoxybutan-2-yl]urea
SMILESCOCC[C@@H](CO)NC(=O)Nc1cc2sc(C)nc2cc1Cl
InChIInChI=1S/C14H18ClN3O3S/c1-8-16-12-5-10(15)11(6-13(12)22-8)18-14(20)17-9(7-19)3-4-21-2/h5-6,9,19H,3-4,7H2,1-2H3,(H2,17,18,20)/t9-/m0/s1
InChIKeyJTUYGTATIDJWEF-VIFPVBQESA-N
XLogP2.78
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.84
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-chloro-2-methyl-1,3-benzothiazol-6-yl)-3-[(2R)-1-hydroxy-4-methoxybutan-2-yl]urea
CID 129359139
1-[(2S)-1-hydroxy-4-methoxybutan-2-yl]-3-[2-(2-methyl-1,3-thiazol-4-yl)phenyl]urea
CID 124888592
1-(1-hydroxy-4-methylpentan-2-yl)-3-(2-methyl-1,3-benzothiazol-6-yl)urea
CID 111113023
1-[4-fluoro-2-(methoxymethyl)phenyl]-3-[(2R)-1-hydroxy-4-methoxybutan-2-yl]urea
CID 124888440
1-[(5-fluoro-1-benzothiophen-2-yl)methyl]-3-[(2R)-1-hydroxy-4-methoxybutan-2-yl]urea
CID 124851471
2,5-dichloro-N-(1-hydroxy-4-methoxybutan-2-yl)benzamide
CID 114211333
3-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-4-methoxybutan-1-ol
CID 106153751
1-(2,5-dichlorophenyl)-3-(1,3-dihydroxypropan-2-yl)urea
CID 65313053
5-N-(4-methoxybutan-2-yl)-2-methyl-1,3-benzothiazole-5,6-diamine
CID 64602603
1-[(2R)-1-hydroxy-4-methoxybutan-2-yl]-3-(2-propylpyrazol-3-yl)urea
CID 124874562
1-(2-methyl-1,3-benzothiazol-6-yl)-3-propan-2-ylurea
CID 3566433
2-[(2-chloro-5-fluorophenyl)carbamoylamino]-4-methoxybutanoic acid
CID 107530131

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methyl-1,3-benzothiazol-6-yl)-3-[(2S)-1-hydroxy-4-methoxybutan-2-yl]urea?
The IUPAC name of 1-(5-chloro-2-methyl-1,3-benzothiazol-6-yl)-3-[(2S)-1-hydroxy-4-methoxybutan-2-yl]urea (CID 129359140) is 1-(5-chloro-2-methyl-1,3-benzothiazol-6-yl)-3-[(2S)-1-hydroxy-4-methoxybutan-2-yl]urea.
What is the SMILES notation for 1-(5-chloro-2-methyl-1,3-benzothiazol-6-yl)-3-[(2S)-1-hydroxy-4-methoxybutan-2-yl]urea?
The canonical SMILES for 1-(5-chloro-2-methyl-1,3-benzothiazol-6-yl)-3-[(2S)-1-hydroxy-4-methoxybutan-2-yl]urea is COCC[C@@H](CO)NC(=O)Nc1cc2sc(C)nc2cc1Cl.
What is the InChIKey of 1-(5-chloro-2-methyl-1,3-benzothiazol-6-yl)-3-[(2S)-1-hydroxy-4-methoxybutan-2-yl]urea?
The InChIKey is JTUYGTATIDJWEF-VIFPVBQESA-N. The full InChI is InChI=1S/C14H18ClN3O3S/c1-8-16-12-5-10(15)11(6-13(12)22-8)18-14(20)17-9(7-19)3-4-21-2/h5-6,9,19H,3-4,7H2,1-2H3,(H2,17,18,20)/t9-/m0/s1.
What are the key properties of 1-(5-chloro-2-methyl-1,3-benzothiazol-6-yl)-3-[(2S)-1-hydroxy-4-methoxybutan-2-yl]urea?
1-(5-chloro-2-methyl-1,3-benzothiazol-6-yl)-3-[(2S)-1-hydroxy-4-methoxybutan-2-yl]urea has a molecular weight of 343.84 g/mol, XLogP of 2.78, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methyl-1,3-benzothiazol-6-yl)-3-[(2S)-1-hydroxy-4-methoxybutan-2-yl]urea is sourced from PubChem (CID 129359140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).