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

C22H16ClN3O5S — CID 135801897

IUPACS-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamoylamino] 3-chloro-4-methoxybenzenecarbothioate
SMILESCOc1ccc(C(=O)SNC(=O)Nc2ccc(O)c(-c3nc4ccccc4o3)c2)cc1Cl
InChIInChI=1S/C22H16ClN3O5S/c1-30-18-9-6-12(10-15(18)23)21(28)32-26-22(29)24-13-7-8-17(27)14(11-13)20-25-16-4-2-3-5-19(16)31-20/h2-11,27H,1H3,(H2,24,26,29)
InChIKeyNZZGRVGDPUOLBG-UHFFFAOYSA-N
MW469.91 g/mol
LogP5.47
Rot. Bonds4

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

S-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamoylamino] 3-chloro-4-methoxybenzenecarbothioate (PubChem CID 135801897) has the molecular formula C22H16ClN3O5S and a molecular weight of 469.91 g/mol. Its IUPAC name is S-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamoylamino] 3-chloro-4-methoxybenzenecarbothioate.

Molecular Properties

Compound NameS-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamoylamino] 3-chloro-4-methoxybenzenecarbothioate
PubChem CID135801897
Molecular FormulaC22H16ClN3O5S
Molecular Weight469.91 g/mol
Exact Mass469.05
IUPAC NameS-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamoylamino] 3-chloro-4-methoxybenzenecarbothioate
SMILESCOc1ccc(C(=O)SNC(=O)Nc2ccc(O)c(-c3nc4ccccc4o3)c2)cc1Cl
InChIInChI=1S/C22H16ClN3O5S/c1-30-18-9-6-12(10-15(18)23)21(28)32-26-22(29)24-13-7-8-17(27)14(11-13)20-25-16-4-2-3-5-19(16)31-20/h2-11,27H,1H3,(H2,24,26,29)
InChIKeyNZZGRVGDPUOLBG-UHFFFAOYSA-N
XLogP5.47
TPSA113.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.91
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamoylamino] 4-methylbenzenecarbothioate
CID 135801898
3-chloro-N-[4-hydroxy-3-([1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]-4-methoxybenzamide
CID 135655445
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]-3,4,5-trimethoxybenzamide
CID 1364043
N-[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]-3-chloro-4-methoxybenzamide
CID 4510569
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3-bromo-4-ethoxybenzamide
CID 135645663
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-2,2,2-trichloroacetamide
CID 1363966
S-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino] 4-methylbenzenecarbothioate
CID 22301509
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-4-tert-butylbenzamide
CID 2263263
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-2-(4-chloro-2-methylphenoxy)acetamide
CID 2282003
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-4-bromobenzamide
CID 2263361
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] 3-chloro-4-methoxybenzenecarbothioate?
The IUPAC name of S-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamoylamino] 3-chloro-4-methoxybenzenecarbothioate (CID 135801897) is S-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamoylamino] 3-chloro-4-methoxybenzenecarbothioate.
What is the SMILES notation for S-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamoylamino] 3-chloro-4-methoxybenzenecarbothioate?
The canonical SMILES for S-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamoylamino] 3-chloro-4-methoxybenzenecarbothioate is COc1ccc(C(=O)SNC(=O)Nc2ccc(O)c(-c3nc4ccccc4o3)c2)cc1Cl.
What is the InChIKey of S-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamoylamino] 3-chloro-4-methoxybenzenecarbothioate?
The InChIKey is NZZGRVGDPUOLBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3O5S/c1-30-18-9-6-12(10-15(18)23)21(28)32-26-22(29)24-13-7-8-17(27)14(11-13)20-25-16-4-2-3-5-19(16)31-20/h2-11,27H,1H3,(H2,24,26,29).
What are the key properties of S-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamoylamino] 3-chloro-4-methoxybenzenecarbothioate?
S-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamoylamino] 3-chloro-4-methoxybenzenecarbothioate has a molecular weight of 469.91 g/mol, XLogP of 5.47, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamoylamino] 3-chloro-4-methoxybenzenecarbothioate is sourced from PubChem (CID 135801897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).