S-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamoylamino] 4-methylbenzenecarbothioate

C22H17N3O4S — CID 135801898

IUPACS-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamoylamino] 4-methylbenzenecarbothioate
SMILESCc1ccc(C(=O)SNC(=O)Nc2ccc(O)c(-c3nc4ccccc4o3)c2)cc1
InChIInChI=1S/C22H17N3O4S/c1-13-6-8-14(9-7-13)21(27)30-25-22(28)23-15-10-11-18(26)16(12-15)20-24-17-4-2-3-5-19(17)29-20/h2-12,26H,1H3,(H2,23,25,28)
InChIKeyYKPZHDSEBDPMTQ-UHFFFAOYSA-N
MW419.46 g/mol
LogP5.12
Rot. Bonds3

About S-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamoylamino] 4-methylbenzenecarbothioate

S-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamoylamino] 4-methylbenzenecarbothioate (PubChem CID 135801898) has the molecular formula C22H17N3O4S and a molecular weight of 419.46 g/mol. Its IUPAC name is S-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamoylamino] 4-methylbenzenecarbothioate.

Molecular Properties

Compound NameS-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamoylamino] 4-methylbenzenecarbothioate
PubChem CID135801898
Molecular FormulaC22H17N3O4S
Molecular Weight419.46 g/mol
Exact Mass419.09
IUPAC NameS-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamoylamino] 4-methylbenzenecarbothioate
SMILESCc1ccc(C(=O)SNC(=O)Nc2ccc(O)c(-c3nc4ccccc4o3)c2)cc1
InChIInChI=1S/C22H17N3O4S/c1-13-6-8-14(9-7-13)21(27)30-25-22(28)23-15-10-11-18(26)16(12-15)20-24-17-4-2-3-5-19(17)29-20/h2-12,26H,1H3,(H2,23,25,28)
InChIKeyYKPZHDSEBDPMTQ-UHFFFAOYSA-N
XLogP5.12
TPSA104.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.46
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino] 4-methylbenzenecarbothioate
CID 22301509
S-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamoylamino] 3-chloro-4-methoxybenzenecarbothioate
CID 135801897
N-[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-4-methylbenzamide
CID 739837
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-4-tert-butylbenzamide
CID 2263263
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-4-bromobenzamide
CID 2263361
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-2,2,2-trichloroacetamide
CID 1363966
S-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino] 2-methylbenzenecarbothioate
CID 22300609
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3,4,5-trimethoxybenzamide
CID 1364043
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-1,3-benzodioxole-5-carboxamide
CID 135645667
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3,5-dichloro-4-methoxybenzamide
CID 2279820
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]formamide
CID 136600254
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-4-(2-methylpropoxy)benzamide
CID 135645665

Frequently Asked Questions

What is the IUPAC name of S-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamoylamino] 4-methylbenzenecarbothioate?
The IUPAC name of S-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamoylamino] 4-methylbenzenecarbothioate (CID 135801898) is S-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamoylamino] 4-methylbenzenecarbothioate.
What is the SMILES notation for S-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamoylamino] 4-methylbenzenecarbothioate?
The canonical SMILES for S-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamoylamino] 4-methylbenzenecarbothioate is Cc1ccc(C(=O)SNC(=O)Nc2ccc(O)c(-c3nc4ccccc4o3)c2)cc1.
What is the InChIKey of S-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamoylamino] 4-methylbenzenecarbothioate?
The InChIKey is YKPZHDSEBDPMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O4S/c1-13-6-8-14(9-7-13)21(27)30-25-22(28)23-15-10-11-18(26)16(12-15)20-24-17-4-2-3-5-19(17)29-20/h2-12,26H,1H3,(H2,23,25,28).
What are the key properties of S-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamoylamino] 4-methylbenzenecarbothioate?
S-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamoylamino] 4-methylbenzenecarbothioate has a molecular weight of 419.46 g/mol, XLogP of 5.12, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamoylamino] 4-methylbenzenecarbothioate is sourced from PubChem (CID 135801898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).