[(2S)-2-(2-cyclopropyl-1,3-thiazol-4-yl)-2-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]sulfamic acid

C17H16F2N4O3S3 — CID 156761954

IUPAC[(2S)-2-(2-cyclopropyl-1,3-thiazol-4-yl)-2-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]sulfamic acid
SMILESO=S(=O)(O)NC[C@H](Nc1nc(-c2ccc(F)cc2F)cs1)c1csc(C2CC2)n1
InChIInChI=1S/C17H16F2N4O3S3/c18-10-3-4-11(12(19)5-10)14-7-28-17(23-14)22-13(6-20-29(24,25)26)15-8-27-16(21-15)9-1-2-9/h3-5,7-9,13,20H,1-2,6H2,(H,22,23)(H,24,25,26)/t13-/m0/s1
InChIKeyIRMIGCXOBLCPEN-ZDUSSCGKSA-N
MW458.54 g/mol
LogP3.97
Rot. Bonds8

About [(2S)-2-(2-cyclopropyl-1,3-thiazol-4-yl)-2-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]sulfamic acid

[(2S)-2-(2-cyclopropyl-1,3-thiazol-4-yl)-2-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]sulfamic acid (PubChem CID 156761954) has the molecular formula C17H16F2N4O3S3 and a molecular weight of 458.54 g/mol. Its IUPAC name is [(2S)-2-(2-cyclopropyl-1,3-thiazol-4-yl)-2-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]sulfamic acid.

Molecular Properties

Compound Name[(2S)-2-(2-cyclopropyl-1,3-thiazol-4-yl)-2-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]sulfamic acid
PubChem CID156761954
Molecular FormulaC17H16F2N4O3S3
Molecular Weight458.54 g/mol
Exact Mass458.04
IUPAC Name[(2S)-2-(2-cyclopropyl-1,3-thiazol-4-yl)-2-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]sulfamic acid
SMILESO=S(=O)(O)NC[C@H](Nc1nc(-c2ccc(F)cc2F)cs1)c1csc(C2CC2)n1
InChIInChI=1S/C17H16F2N4O3S3/c18-10-3-4-11(12(19)5-10)14-7-28-17(23-14)22-13(6-20-29(24,25)26)15-8-27-16(21-15)9-1-2-9/h3-5,7-9,13,20H,1-2,6H2,(H,22,23)(H,24,25,26)/t13-/m0/s1
InChIKeyIRMIGCXOBLCPEN-ZDUSSCGKSA-N
XLogP3.97
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 53.97
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

1-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]-3-propan-2-ylurea
CID 156560492
2-(azetidin-3-yl)-4-(2,4-difluorophenyl)-1,3-thiazole
CID 116965323
4-(2,4-difluorophenyl)-N-ethyl-1,3-thiazol-2-amine
CID 60642208
2-chloro-N-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]acetamide
CID 4202014
1-N,4-N-bis[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]benzene-1,4-dicarboxamide
CID 4116905
[4-[(2S)-2-(4-cyclopropyl-1,3-thiazol-2-yl)-2-[[5-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]phenyl]sulfamic acid
CID 71488422
N-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]-4-fluorobenzamide
CID 3524198
N-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]adamantane-1-carboxamide
CID 5065233
N-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]-3-(4-fluorophenyl)sulfonylpropanamide
CID 16910539
2-[[(1S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-[4-(sulfinatoamino)phenyl]ethyl]amino]-4-(2-methylphenyl)-1,3-thiazole
CID 138465342
N-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]-2,2-diphenylacetamide
CID 2165576
4-(2,4-difluorophenyl)-N-[(E)-[(3R)-3-methylcyclopentylidene]amino]-1,3-thiazol-2-amine
CID 90656446

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(2-cyclopropyl-1,3-thiazol-4-yl)-2-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]sulfamic acid?
The IUPAC name of [(2S)-2-(2-cyclopropyl-1,3-thiazol-4-yl)-2-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]sulfamic acid (CID 156761954) is [(2S)-2-(2-cyclopropyl-1,3-thiazol-4-yl)-2-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]sulfamic acid.
What is the SMILES notation for [(2S)-2-(2-cyclopropyl-1,3-thiazol-4-yl)-2-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]sulfamic acid?
The canonical SMILES for [(2S)-2-(2-cyclopropyl-1,3-thiazol-4-yl)-2-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]sulfamic acid is O=S(=O)(O)NC[C@H](Nc1nc(-c2ccc(F)cc2F)cs1)c1csc(C2CC2)n1.
What is the InChIKey of [(2S)-2-(2-cyclopropyl-1,3-thiazol-4-yl)-2-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]sulfamic acid?
The InChIKey is IRMIGCXOBLCPEN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H16F2N4O3S3/c18-10-3-4-11(12(19)5-10)14-7-28-17(23-14)22-13(6-20-29(24,25)26)15-8-27-16(21-15)9-1-2-9/h3-5,7-9,13,20H,1-2,6H2,(H,22,23)(H,24,25,26)/t13-/m0/s1.
What are the key properties of [(2S)-2-(2-cyclopropyl-1,3-thiazol-4-yl)-2-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]sulfamic acid?
[(2S)-2-(2-cyclopropyl-1,3-thiazol-4-yl)-2-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]sulfamic acid has a molecular weight of 458.54 g/mol, XLogP of 3.97, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(2-cyclopropyl-1,3-thiazol-4-yl)-2-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]sulfamic acid is sourced from PubChem (CID 156761954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).