methyl 4-chloro-2-(ethylamino)-7-methoxy-1,3-benzothiazole-6-carboxylate

C12H13ClN2O3S — CID 82549216

IUPACmethyl 4-chloro-2-(ethylamino)-7-methoxy-1,3-benzothiazole-6-carboxylate
SMILESCCNc1nc2c(Cl)cc(C(=O)OC)c(OC)c2s1
InChIInChI=1S/C12H13ClN2O3S/c1-4-14-12-15-8-7(13)5-6(11(16)18-3)9(17-2)10(8)19-12/h5H,4H2,1-3H3,(H,14,15)
InChIKeyCQJLOCWOVPDMAX-UHFFFAOYSA-N
MW300.77 g/mol
LogP3.18
Rot. Bonds4

About methyl 4-chloro-2-(ethylamino)-7-methoxy-1,3-benzothiazole-6-carboxylate

methyl 4-chloro-2-(ethylamino)-7-methoxy-1,3-benzothiazole-6-carboxylate (PubChem CID 82549216) has the molecular formula C12H13ClN2O3S and a molecular weight of 300.77 g/mol. Its IUPAC name is methyl 4-chloro-2-(ethylamino)-7-methoxy-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-(ethylamino)-7-methoxy-1,3-benzothiazole-6-carboxylate
PubChem CID82549216
Molecular FormulaC12H13ClN2O3S
Molecular Weight300.77 g/mol
Exact Mass300.03
IUPAC Namemethyl 4-chloro-2-(ethylamino)-7-methoxy-1,3-benzothiazole-6-carboxylate
SMILESCCNc1nc2c(Cl)cc(C(=O)OC)c(OC)c2s1
InChIInChI=1S/C12H13ClN2O3S/c1-4-14-12-15-8-7(13)5-6(11(16)18-3)9(17-2)10(8)19-12/h5H,4H2,1-3H3,(H,14,15)
InChIKeyCQJLOCWOVPDMAX-UHFFFAOYSA-N
XLogP3.18
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.77
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-chloro-7-methoxy-2-(methylamino)-1,3-benzothiazole-6-carboxylate
CID 82549217
5,7-dichloro-N-ethyl-4-methoxy-1,3-benzothiazol-2-amine
CID 82548641
6-chloro-4,7-dimethoxy-N-propyl-1,3-benzothiazol-2-amine
CID 82549360
5,7-dichloro-4-methoxy-N-propyl-1,3-benzothiazol-2-amine
CID 82548640
methyl 7-chloro-4-ethoxy-2H-benzotriazole-5-carboxylate
CID 10587144
5,7-dichloro-N-ethyl-4-propoxy-1,3-benzothiazol-2-amine
CID 82548631
1-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-ethylurea
CID 121082763
methyl 6,8-dichloro-2-methylquinoline-4-carboxylate
CID 82574672
ethane;methyl 4-bromo-5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazole-6-carboxylate
CID 143810433
methyl 2-tert-butyl-4,5-dichlorobenzoate
CID 59441386
1-(2-chloro-6,7-dimethoxy-1,3-benzothiazol-4-yl)-2-hydroxyethanone
CID 153438830
[2,6-bis[(2-chloroacetyl)amino]-4-methoxycarbonyl-1,3-benzothiazol-7-yl]methylideneazanium
CID 143601212

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-(ethylamino)-7-methoxy-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 4-chloro-2-(ethylamino)-7-methoxy-1,3-benzothiazole-6-carboxylate (CID 82549216) is methyl 4-chloro-2-(ethylamino)-7-methoxy-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-(ethylamino)-7-methoxy-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 4-chloro-2-(ethylamino)-7-methoxy-1,3-benzothiazole-6-carboxylate is CCNc1nc2c(Cl)cc(C(=O)OC)c(OC)c2s1.
What is the InChIKey of methyl 4-chloro-2-(ethylamino)-7-methoxy-1,3-benzothiazole-6-carboxylate?
The InChIKey is CQJLOCWOVPDMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O3S/c1-4-14-12-15-8-7(13)5-6(11(16)18-3)9(17-2)10(8)19-12/h5H,4H2,1-3H3,(H,14,15).
What are the key properties of methyl 4-chloro-2-(ethylamino)-7-methoxy-1,3-benzothiazole-6-carboxylate?
methyl 4-chloro-2-(ethylamino)-7-methoxy-1,3-benzothiazole-6-carboxylate has a molecular weight of 300.77 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-(ethylamino)-7-methoxy-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 82549216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).