[4-[(2S)-2-[[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]amino]-2-(4-methyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid

C19H22N4O4S3 — CID 66704890

IUPAC[4-[(2S)-2-[[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]amino]-2-(4-methyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
SMILESCc1csc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)Cc2sc(C)nc2C)n1
InChIInChI=1S/C19H22N4O4S3/c1-11-10-28-19(20-11)16(22-18(24)9-17-12(2)21-13(3)29-17)8-14-4-6-15(7-5-14)23-30(25,26)27/h4-7,10,16,23H,8-9H2,1-3H3,(H,22,24)(H,25,26,27)/t16-/m0/s1
InChIKeyYCSBQALUBMTXON-INIZCTEOSA-N
MW466.61 g/mol
LogP3.38
Rot. Bonds8

About [4-[(2S)-2-[[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]amino]-2-(4-methyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid

[4-[(2S)-2-[[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]amino]-2-(4-methyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid (PubChem CID 66704890) has the molecular formula C19H22N4O4S3 and a molecular weight of 466.61 g/mol. Its IUPAC name is [4-[(2S)-2-[[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]amino]-2-(4-methyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid.

Molecular Properties

Compound Name[4-[(2S)-2-[[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]amino]-2-(4-methyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
PubChem CID66704890
Molecular FormulaC19H22N4O4S3
Molecular Weight466.61 g/mol
Exact Mass466.08
IUPAC Name[4-[(2S)-2-[[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]amino]-2-(4-methyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
SMILESCc1csc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)Cc2sc(C)nc2C)n1
InChIInChI=1S/C19H22N4O4S3/c1-11-10-28-19(20-11)16(22-18(24)9-17-12(2)21-13(3)29-17)8-14-4-6-15(7-5-14)23-30(25,26)27/h4-7,10,16,23H,8-9H2,1-3H3,(H,22,24)(H,25,26,27)/t16-/m0/s1
InChIKeyYCSBQALUBMTXON-INIZCTEOSA-N
XLogP3.38
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[4-[(2R)-2-[[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
CID 24857208
[4-[(2S)-2-[[2-(2,5-dimethyl-1H-imidazol-4-yl)acetyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
CID 134391439
[1-(4-phenyl-1,3-thiazol-2-yl)-2-[4-(sulfoamino)phenyl]ethyl]carbamic acid
CID 71225551
[4-[(2S)-2-benzamido-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
CID 46864639
[4-[(2S)-2-[[2-(4-acetyl-3-methoxyphenyl)acetyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
CID 166716537
[4-[2-[4-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]sulfamic acid
CID 66766743
[4-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]ethyl]phenyl]sulfamic acid
CID 66705036
2-(2-methyl-1,3-thiazol-4-yl)-N-[(1R)-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-3-ylethyl]acetamide
CID 92563903
[4-[(2S)-2-[[(2S)-2-benzyl-3-ethoxy-3-oxopropanoyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
CID 24815594
[4-[(2S)-2-[3-(3-chlorophenyl)propanoylamino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
CID 23642291
[4-[(2S)-2-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(2,2-dimethylpropanoylamino)ethyl]phenyl]sulfamic acid
CID 24816139
[4-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-[(3-methoxy-3-oxopropanoyl)amino]-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid
CID 68696673

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-[[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]amino]-2-(4-methyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid?
The IUPAC name of [4-[(2S)-2-[[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]amino]-2-(4-methyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid (CID 66704890) is [4-[(2S)-2-[[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]amino]-2-(4-methyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid.
What is the SMILES notation for [4-[(2S)-2-[[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]amino]-2-(4-methyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid?
The canonical SMILES for [4-[(2S)-2-[[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]amino]-2-(4-methyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid is Cc1csc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)Cc2sc(C)nc2C)n1.
What is the InChIKey of [4-[(2S)-2-[[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]amino]-2-(4-methyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid?
The InChIKey is YCSBQALUBMTXON-INIZCTEOSA-N. The full InChI is InChI=1S/C19H22N4O4S3/c1-11-10-28-19(20-11)16(22-18(24)9-17-12(2)21-13(3)29-17)8-14-4-6-15(7-5-14)23-30(25,26)27/h4-7,10,16,23H,8-9H2,1-3H3,(H,22,24)(H,25,26,27)/t16-/m0/s1.
What are the key properties of [4-[(2S)-2-[[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]amino]-2-(4-methyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid?
[4-[(2S)-2-[[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]amino]-2-(4-methyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid has a molecular weight of 466.61 g/mol, XLogP of 3.38, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-[[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]amino]-2-(4-methyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid is sourced from PubChem (CID 66704890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).