1-[(4-chlorophenyl)methoxy]-3-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol

C19H20ClN3O2S2 — CID 18207905

IUPAC1-[(4-chlorophenyl)methoxy]-3-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol
SMILESCc1ccccc1Nc1nnc(SCC(O)COCc2ccc(Cl)cc2)s1
InChIInChI=1S/C19H20ClN3O2S2/c1-13-4-2-3-5-17(13)21-18-22-23-19(27-18)26-12-16(24)11-25-10-14-6-8-15(20)9-7-14/h2-9,16,24H,10-12H2,1H3,(H,21,22)
InChIKeyZRZXQZRDHXHPTQ-UHFFFAOYSA-N
MW421.98 g/mol
LogP4.91
Rot. Bonds9

About 1-[(4-chlorophenyl)methoxy]-3-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol

1-[(4-chlorophenyl)methoxy]-3-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol (PubChem CID 18207905) has the molecular formula C19H20ClN3O2S2 and a molecular weight of 421.98 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methoxy]-3-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methoxy]-3-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol
PubChem CID18207905
Molecular FormulaC19H20ClN3O2S2
Molecular Weight421.98 g/mol
Exact Mass421.07
IUPAC Name1-[(4-chlorophenyl)methoxy]-3-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol
SMILESCc1ccccc1Nc1nnc(SCC(O)COCc2ccc(Cl)cc2)s1
InChIInChI=1S/C19H20ClN3O2S2/c1-13-4-2-3-5-17(13)21-18-22-23-19(27-18)26-12-16(24)11-25-10-14-6-8-15(20)9-7-14/h2-9,16,24H,10-12H2,1H3,(H,21,22)
InChIKeyZRZXQZRDHXHPTQ-UHFFFAOYSA-N
XLogP4.91
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.98
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[(4-chlorophenyl)methoxy]-3-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol with MolForge

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Related Compounds

5-[(4-chlorophenyl)methylsulfanyl]-N-(2-methylphenyl)-1,3,4-thiadiazol-2-amine
CID 7754026
(2R)-1-(diethylamino)-3-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol
CID 41299397
(2S)-1-(diethylamino)-3-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol
CID 41299395
1-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-phenylmethoxypropan-2-ol
CID 60670961
1-[(4-chlorophenyl)methoxy]-3-(2-methylanilino)propan-2-ol
CID 60900159
N-(5-chloro-2-methylphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8869646
1-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-(2,5-dimethylphenoxy)propan-2-ol
CID 85456397
(2R)-1-[(4-chlorophenyl)methoxy]-3-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propan-2-ol
CID 31578219
3,3-dimethyl-1-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one
CID 2340804
1-[(4-chlorophenyl)methoxy]-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-2-ol
CID 46797261
(2S)-1-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-phenoxypropan-2-ol
CID 41457712
N-(3-chloro-2-methylphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7754033

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methoxy]-3-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol?
The IUPAC name of 1-[(4-chlorophenyl)methoxy]-3-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol (CID 18207905) is 1-[(4-chlorophenyl)methoxy]-3-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol.
What is the SMILES notation for 1-[(4-chlorophenyl)methoxy]-3-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol?
The canonical SMILES for 1-[(4-chlorophenyl)methoxy]-3-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol is Cc1ccccc1Nc1nnc(SCC(O)COCc2ccc(Cl)cc2)s1.
What is the InChIKey of 1-[(4-chlorophenyl)methoxy]-3-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol?
The InChIKey is ZRZXQZRDHXHPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O2S2/c1-13-4-2-3-5-17(13)21-18-22-23-19(27-18)26-12-16(24)11-25-10-14-6-8-15(20)9-7-14/h2-9,16,24H,10-12H2,1H3,(H,21,22).
What are the key properties of 1-[(4-chlorophenyl)methoxy]-3-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol?
1-[(4-chlorophenyl)methoxy]-3-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol has a molecular weight of 421.98 g/mol, XLogP of 4.91, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methoxy]-3-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol is sourced from PubChem (CID 18207905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).